NP-MRD: Showing NP-Card for Sterhirsutin H (NP0014265)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 23:29:12 UTC

Updated at

2021-07-15 17:16:49 UTC

NP-MRD ID

NP0014265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sterhirsutin H

Provided By

NPAtlas

Description

Sterhirsutin H is found in Stereum hirsutum. Based on a literature review very few articles have been published on 9-{9-[10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0²,⁶]Undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carbonyloxy}-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0²,⁶]Undec-8-ene-4-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107013D          

111119  0  0  0  0            999 V2000
    9.0714   -2.3407   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.5026   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.7343   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -2.6668   -2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.7181   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.5204   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.1459   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.0388   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6891   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2348    0.8146   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.2724   -1.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0721   -1.7321   -1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -0.6452   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2188    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.4893    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.1725    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -1.9254   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.0585   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.4752   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6039   -2.5334   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -0.1778   -1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0029    0.7125   -0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5451    1.4080    0.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6745    1.2254    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2947    2.5429    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    3.2063    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406    2.8297    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    4.1383    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    1.7139   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.5628   -1.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7900    2.7088   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    3.0802   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    0.5682    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452   -0.1782    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.2556   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1357   -1.2875    0.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1547    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.5389    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.2722    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -3.0390    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4202    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.0726    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9776    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.2448    0.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8184    0.0691   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.2464    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2874    0.7546    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2054    1.9244    1.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5755    1.3320    1.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9838    0.6555    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.3717    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5525    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799    2.0492    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    0.3467    0.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0136   -0.1925    0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066   -0.2261   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6188    0.8866   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -2.0370   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.2667   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1992   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2711   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.2277   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.4166   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0326   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.6322   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.3080   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6259   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5700   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -2.4897   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.3686   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -0.2754   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.2188   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    1.4400   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    2.4936    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.9618    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    0.6896    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    4.9482    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7234    1.0398   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150    0.8782   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231    2.1996   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507    3.9897   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176    3.0813   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.2540    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    0.3037    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -0.0040    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.7014   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.9600    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -2.2439    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.6332    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.0384    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.3607    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.6532    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.2403    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -3.0799    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.9986    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3981    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1023    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.2513    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    2.7576    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    2.2308    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664    1.2839    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    0.5678    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438   -0.3686    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    2.5519    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -0.4556    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    0.9152   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -1.2249    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315    1.7917   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    0.4672   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0304   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  3  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56  2  1  0  0  0  0
 44  9  1  0  0  0  0
 56 45  1  0  0  0  0
 43 12  1  0  0  0  0
 55 47  1  0  0  0  0
 41 14  1  0  0  0  0
 36 19  1  0  0  0  0
 35 22  1  0  0  0  0
 33 24  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  6  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  6  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 76  1  1  0  0  0
 28 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  6  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 99  1  1  0  0  0
 48100  1  0  0  0  0
 48101  1  0  0  0  0
 50102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 53105  1  0  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
 55108  1  1  0  0  0
 57109  1  0  0  0  0
 57110  1  0  0  0  0
 57111  1  0  0  0  0
M  END

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
    9.0714   -2.3407   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.5026   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.7343   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -2.6668   -2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.7181   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.5204   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.1459   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.0388   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6891   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2348    0.8146   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.2724   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.7321   -1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -0.6452   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2188    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.4893    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.1725    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -1.9254   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.0585   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.4752   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6039   -2.5334   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -0.1778   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.7125   -0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5451    1.4080    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    1.2254    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2947    2.5429    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    3.2063    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406    2.8297    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    4.1383    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    1.7139   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.5628   -1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900    2.7088   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    3.0802   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    0.5682    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452   -0.1782    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.2556   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1357   -1.2875    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1547    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.5389    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.2722    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -3.0390    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4202    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.0726    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9776    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.2448    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    0.0691   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.2464    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    0.7546    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2054    1.9244    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755    1.3320    1.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9838    0.6555    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.3717    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5525    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799    2.0492    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    0.3467    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -0.1925    0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066   -0.2261   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6188    0.8866   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -2.0370   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.2667   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1992   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2711   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.2277   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.4166   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0326   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.6322   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.3080   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6259   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5700   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -2.4897   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.3686   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -0.2754   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.2188   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    1.4400   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    2.4936    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.9618    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    0.6896    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    4.9482    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7234    1.0398   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150    0.8782   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231    2.1996   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507    3.9897   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176    3.0813   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.2540    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    0.3037    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -0.0040    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.7014   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.9600    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -2.2439    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.6332    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.0384    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.3607    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.6532    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.2403    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -3.0799    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.9986    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3981    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1023    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.2513    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    2.7576    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    2.2308    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664    1.2839    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    0.5678    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438   -0.3686    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    2.5519    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -0.4556    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    0.9152   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -1.2249    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315    1.7917   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    0.4672   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0304   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 56  2  1  0
 44  9  1  0
 56 45  1  0
 43 12  1  0
 55 47  1  0
 41 14  1  0
 36 19  1  0
 35 22  1  0
 33 24  1  0
  1 58  1  0
  1 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  6
 13 66  1  0
 13 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  1
 28 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 36 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  1
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  1
 48100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 53105  1  0
 54106  1  0
 54107  1  0
 55108  1  1
 57109  1  0
 57110  1  0
 57111  1  0
M  END

  Mrv1652307042107013D          

111119  0  0  0  0            999 V2000
    9.0714   -2.3407   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.5026   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.7343   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -2.6668   -2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.7181   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.5204   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.1459   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.0388   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6891   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2348    0.8146   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.2724   -1.9316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0721   -1.7321   -1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -0.6452   -0.8399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2188    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.4893    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.1725    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -1.9254   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.0585   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.4752   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6039   -2.5334   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -0.1778   -1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0029    0.7125   -0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5451    1.4080    0.2943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6745    1.2254    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2947    2.5429    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    3.2063    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406    2.8297    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    4.1383    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    1.7139   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.5628   -1.4068 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7900    2.7088   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    3.0802   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    0.5682    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452   -0.1782    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.2556   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1357   -1.2875    0.2212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1547    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.5389    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.2722    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -3.0390    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4202    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.0726    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9776    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.2448    0.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8184    0.0691   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.2464    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2874    0.7546    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2054    1.9244    1.6710 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5755    1.3320    1.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9838    0.6555    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.3717    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5525    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799    2.0492    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    0.3467    0.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0136   -0.1925    0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066   -0.2261   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6188    0.8866   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -2.0370   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.2667   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1992   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2711   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.2277   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.4166   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0326   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.6322   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.3080   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6259   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5700   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -2.4897   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.3686   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -0.2754   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.2188   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    1.4400   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    2.4936    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.9618    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    0.6896    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    4.9482    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7234    1.0398   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150    0.8782   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231    2.1996   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507    3.9897   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176    3.0813   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.2540    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    0.3037    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -0.0040    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.7014   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.9600    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -2.2439    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.6332    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.0384    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.3607    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.6532    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.2403    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -3.0799    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.9986    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3981    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1023    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.2513    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    2.7576    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    2.2308    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664    1.2839    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    0.5678    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438   -0.3686    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    2.5519    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -0.4556    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    0.9152   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -1.2249    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315    1.7917   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    0.4672   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0304   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  3  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  6  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56  2  1  0  0  0  0
 44  9  1  0  0  0  0
 56 45  1  0  0  0  0
 43 12  1  0  0  0  0
 55 47  1  0  0  0  0
 41 14  1  0  0  0  0
 36 19  1  0  0  0  0
 35 22  1  0  0  0  0
 33 24  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 65  1  6  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 20 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  6  0  0  0
 23 74  1  0  0  0  0
 23 75  1  0  0  0  0
 24 76  1  1  0  0  0
 28 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 86  1  6  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 47 99  1  1  0  0  0
 48100  1  0  0  0  0
 48101  1  0  0  0  0
 50102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 53105  1  0  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
 55108  1  1  0  0  0
 57109  1  0  0  0  0
 57110  1  0  0  0  0
 57111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C3=C(OC(=O)[C@@]4(C([H])([H])[H])C([H])([H])[C@]5([H])C([H])([H])C6=C(OC(=O)[C@]7(C([H])([H])[H])C([H])([H])[C@]8([H])C([H])([H])[C@@]9([H])C(=O)C(O[H])=C(C([H])([H])OC([H])([H])[H])[C@@]9(C([H])([H])[H])[C@]8([H])C7([H])[H])C(=O)C(=C([H])[H])[C@@]6(C([H])([H])[H])[C@]5([H])C4([H])[H])C(=O)C(=C([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O11/c1-20-32(47)36(26-11-23-13-41(3,38(51)52)16-28(23)44(20,26)6)56-39(53)42(4)15-24-12-27-37(33(48)21(2)45(27,7)29(24)17-42)57-40(54)43(5)14-22-10-25-34(49)35(50)31(19-55-9)46(25,8)30(22)18-43/h22-25,28-30,50H,1-2,10-19H2,3-9H3,(H,51,52)/t22-,23+,24-,25-,28-,29+,30+,41-,42-,43+,44-,45+,46+/m0/s1

> <INCHI_KEY>
GYUZZLDDLNZFON-UHFFFAOYSA-N

> <FORMULA>
C46H54O11

> <MOLECULAR_WEIGHT>
782.927

> <EXACT_MASS>
782.366612559

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
86.25932618387061

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R)-9-[(1S,2R,4S,6S)-9-[(1S,2R,4R,6S,8R)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
6.0794052306666675

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.433323266519684

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072725862032653

> <JCHEM_PKA_STRONGEST_BASIC>
-4.039532684439515

> <JCHEM_POLAR_SURFACE_AREA>
170.57

> <JCHEM_REFRACTIVITY>
209.21730000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R)-9-[(1S,2R,4S,6S)-9-[(1S,2R,4R,6S,8R)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
    9.0714   -2.3407   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.5026   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.7343   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -2.6668   -2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.7181   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.5204   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.1459   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.0388   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6891   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2348    0.8146   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.2724   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.7321   -1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -0.6452   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2188    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.4893    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.1725    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -1.9254   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.0585   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.4752   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6039   -2.5334   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -0.1778   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.7125   -0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5451    1.4080    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    1.2254    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2947    2.5429    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    3.2063    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406    2.8297    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    4.1383    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    1.7139   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.5628   -1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900    2.7088   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    3.0802   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    0.5682    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452   -0.1782    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.2556   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1357   -1.2875    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1547    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.5389    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.2722    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -3.0390    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4202    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.0726    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9776    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.2448    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    0.0691   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.2464    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    0.7546    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2054    1.9244    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755    1.3320    1.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9838    0.6555    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.3717    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5525    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799    2.0492    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    0.3467    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -0.1925    0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066   -0.2261   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6188    0.8866   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -2.0370   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.2667   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1992   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2711   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.2277   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.4166   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0326   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.6322   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.3080   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6259   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5700   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -2.4897   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.3686   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -0.2754   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.2188   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    1.4400   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    2.4936    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.9618    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    0.6896    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    4.9482    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7234    1.0398   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150    0.8782   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231    2.1996   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507    3.9897   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176    3.0813   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.2540    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    0.3037    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -0.0040    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.7014   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.9600    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -2.2439    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.6332    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.0384    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.3607    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.6532    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.2403    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -3.0799    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.9986    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3981    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1023    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.2513    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    2.7576    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    2.2308    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664    1.2839    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    0.5678    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438   -0.3686    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    2.5519    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -0.4556    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    0.9152   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -1.2249    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315    1.7917   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    0.4672   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0304   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 56  2  1  0
 44  9  1  0
 56 45  1  0
 43 12  1  0
 55 47  1  0
 41 14  1  0
 36 19  1  0
 35 22  1  0
 33 24  1  0
  1 58  1  0
  1 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  6
 13 66  1  0
 13 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  1
 28 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 36 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  1
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  1
 48100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 53105  1  0
 54106  1  0
 54107  1  0
 55108  1  1
 57109  1  0
 57110  1  0
 57111  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.071  -2.341  -1.823  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.089  -1.503  -1.447  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.657  -1.734  -1.658  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.221  -2.667  -2.388  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.966  -0.718  -0.888  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.608  -0.520  -0.758  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.582  -1.146  -1.370  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.782  -2.039  -2.197  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.194  -0.689  -0.983  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.235   0.815  -1.060  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.175  -1.272  -1.932  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.072  -1.732  -1.060  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.996  -0.645  -0.840  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.630  -1.219   0.386  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.741  -1.489   1.017  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.976  -1.173   0.488  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.772  -1.925  -0.329  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.342  -3.059  -0.649  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.090  -1.475  -0.846  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.604  -2.533  -1.794  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.989  -0.178  -1.593  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.003   0.713  -0.967  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.545   1.408   0.294  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.675   1.225   1.313  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.295   2.543   1.628  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.109   3.206   2.663  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.141   2.830   0.444  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.492   4.138   0.155  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.435   1.714  -0.186  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.261   1.563  -1.407  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.790   2.709  -1.906  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.896   3.080  -1.118  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.785   0.568   0.547  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.745  -0.178   1.416  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.041  -0.256  -0.445  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.136  -1.288   0.221  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.417  -2.155   2.275  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.249  -2.539   3.119  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.947  -2.272   2.333  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.309  -3.039   3.220  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.429  -1.420   1.278  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.031  -0.073   1.871  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.584  -1.978   0.337  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.902  -1.245   0.371  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.818   0.069  -0.273  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.073   1.246   0.647  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.287   0.755   1.389  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.205   1.924   1.671  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.575   1.332   1.460  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.984   0.656   2.753  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.560   2.372   1.063  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.137   3.553   0.951  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.880   2.049   0.829  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.389   0.347   0.339  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.014  -0.193   0.505  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.207  -0.226  -0.775  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.619   0.887  -1.736  0.00  0.00           C+0
HETATM   58  H   UNK     0      10.083  -2.037  -1.600  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.889  -3.267  -2.319  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.154   1.199  -1.596  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.291   1.271  -0.044  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.388   1.228  -1.641  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.808  -0.417  -2.571  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.589  -2.033  -2.606  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.463  -2.632  -1.460  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.556   0.308  -0.605  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.697  -0.626  -1.695  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.382  -3.570  -1.432  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.732  -2.490  -1.871  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.261  -2.369  -2.841  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.238  -0.275  -2.671  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.949   0.219  -1.486  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.446   1.440  -1.690  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.361   2.494   0.116  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.617   0.962   0.690  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.363   0.690   2.213  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.917   4.948   0.260  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.723   1.040  -2.232  0.00  0.00           H+0
HETATM   79  H   UNK     0     -11.115   0.878  -1.114  0.00  0.00           H+0
HETATM   80  H   UNK     0     -12.623   2.200  -1.324  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.351   3.990  -1.524  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.718   3.081  -0.034  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.571  -1.254   1.463  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.793   0.304   2.421  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.773  -0.004   0.980  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.669  -0.701  -1.232  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.775  -0.960   1.188  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.727  -2.244   0.335  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.771  -3.633   3.963  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.769  -3.038   3.158  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.941   0.361   2.376  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.322   0.653   1.154  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.682  -0.240   2.701  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.741  -3.080   0.514  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.699  -1.999   0.680  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.973  -0.478   1.173  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.202   1.398   1.320  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.274   2.102   0.016  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.978   0.251   2.338  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.065   2.758   0.978  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.027   2.231   2.723  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.766   1.284   3.252  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.142   0.568   3.468  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.344  -0.369   2.546  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.450   2.552   0.144  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.172  -0.456   0.394  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.537   0.915  -0.612  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.080  -1.225   0.933  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.832   1.792  -1.184  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.481   0.467  -2.304  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.775   1.030  -2.445  0.00  0.00           H+0
CONECT    1    2   58   59                                                  
CONECT    2    1    3   56                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   44                                             
CONECT   10    9   60   61   62                                             
CONECT   11    9   12   63   64                                             
CONECT   12   11   13   43   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   41                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   36                                             
CONECT   20   19   68   69   70                                             
CONECT   21   19   22   71   72                                             
CONECT   22   21   23   35   73                                             
CONECT   23   22   24   74   75                                             
CONECT   24   23   25   33   76                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27   77                                                       
CONECT   29   27   30   33                                                  
CONECT   30   29   31   78   79                                             
CONECT   31   30   32                                                       
CONECT   32   31   80   81   82                                             
CONECT   33   29   34   35   24                                             
CONECT   34   33   83   84   85                                             
CONECT   35   33   36   22   86                                             
CONECT   36   35   19   87   88                                             
CONECT   37   15   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   89   90                                                  
CONECT   41   39   42   43   14                                             
CONECT   42   41   91   92   93                                             
CONECT   43   41   44   12   94                                             
CONECT   44   43    9   95   96                                             
CONECT   45    5   46   56                                                  
CONECT   46   45   47   97   98                                             
CONECT   47   46   48   55   99                                             
CONECT   48   47   49  100  101                                             
CONECT   49   48   50   51   54                                             
CONECT   50   49  102  103  104                                             
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51  105                                                       
CONECT   54   49   55  106  107                                             
CONECT   55   54   56   47  108                                             
CONECT   56   55   57    2   45                                             
CONECT   57   56  109  110  111                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   53                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   55                                                            
CONECT  109   57                                                            
CONECT  110   57                                                            
CONECT  111   57                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  238    0
END

RDKit          3D

111119  0  0  0  0  0  0  0  0999 V2000
    9.0714   -2.3407   -1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0888   -1.5026   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570   -1.7343   -1.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208   -2.6668   -2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -0.7181   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.5204   -0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818   -1.1459   -1.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -2.0388   -2.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.6891   -0.9825 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2348    0.8146   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1753   -1.2724   -1.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.7321   -1.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9964   -0.6452   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.2188    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.4893    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763   -1.1725    0.4881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7716   -1.9254   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.0585   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0901   -1.4752   -0.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6039   -2.5334   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9889   -0.1778   -1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0029    0.7125   -0.9670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5451    1.4080    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6745    1.2254    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2947    2.5429    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1090    3.2063    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1406    2.8297    0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4923    4.1383    0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4352    1.7139   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2611    1.5628   -1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7900    2.7088   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8959    3.0802   -1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7850    0.5682    0.5467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7452   -0.1782    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.2556   -0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1357   -1.2875    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4174   -2.1547    2.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -2.5389    3.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -2.2722    2.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -3.0390    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4202    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0307   -0.0726    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -1.9776    0.3372 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9022   -1.2448    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8184    0.0691   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.2464    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874    0.7546    1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2054    1.9244    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5755    1.3320    1.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9838    0.6555    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598    2.3717    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    3.5525    0.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799    2.0492    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3891    0.3467    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -0.1925    0.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2066   -0.2261   -0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6188    0.8866   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833   -2.0370   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -3.2667   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.1992   -1.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    1.2711   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876    1.2277   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.4166   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894   -2.0326   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -2.6322   -1.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555    0.3080   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.6259   -1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818   -3.5700   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7316   -2.4897   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.3686   -2.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -0.2754   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9487    0.2188   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4457    1.4400   -1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3610    2.4936    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6169    0.9618    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628    0.6896    2.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9168    4.9482    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7234    1.0398   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150    0.8782   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6231    2.1996   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3507    3.9897   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7176    3.0813   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5710   -1.2540    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7927    0.3037    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7732   -0.0040    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688   -0.7014   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7750   -0.9600    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7270   -2.2439    0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -3.6332    3.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.0384    3.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.3607    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217    0.6532    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823   -0.2403    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -3.0799    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6991   -1.9986    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -0.4778    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3981    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.1023    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.2513    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651    2.7576    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0275    2.2308    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7664    1.2839    3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1417    0.5678    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438   -0.3686    2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4498    2.5519    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1718   -0.4556    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5372    0.9152   -0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0803   -1.2249    0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315    1.7917   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4809    0.4672   -2.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748    1.0304   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  1  0
 15 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  3
 39 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
  5 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 51 52  2  0
 51 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 56  2  1  0
 44  9  1  0
 56 45  1  0
 43 12  1  0
 55 47  1  0
 41 14  1  0
 36 19  1  0
 35 22  1  0
 33 24  1  0
  1 58  1  0
  1 59  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  6
 13 66  1  0
 13 67  1  0
 20 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  6
 23 74  1  0
 23 75  1  0
 24 76  1  1
 28 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 36 87  1  0
 36 88  1  0
 40 89  1  0
 40 90  1  0
 42 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  1
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  1
 48100  1  0
 48101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 53105  1  0
 54106  1  0
 54107  1  0
 55108  1  1
 57109  1  0
 57110  1  0
 57111  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
9-{9-[10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0,]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undec-8-ene-4-carbonyloxy}-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0,]undec-8-ene-4-carboxylate	Generator

Chemical Formula

C₄₆H₅₄O₁₁

Average Mass

782.9270 Da

Monoisotopic Mass

782.36661 Da

IUPAC Name

(1R,2S,4S,6R)-9-[(1S,2R,4S,6S)-9-[(1S,2R,4R,6S,8R)-10-hydroxy-11-(methoxymethyl)-1,4-dimethyl-9-oxotricyclo[6.3.0.0^{2,6}]undec-10-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carbonyloxy]-1,4-dimethyl-11-methylidene-10-oxotricyclo[6.3.0.0^{2,6}]undec-8-ene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COCC1=C(O)C(=O)C2CC3CC(C)(CC3C12C)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(=O)OC1=C2CC3CC(C)(CC3C2(C)C(=C)C1=O)C(O)=O

InChI Identifier

InChI=1S/C46H54O11/c1-20-32(47)36(26-11-23-13-41(3,38(51)52)16-28(23)44(20,26)6)56-39(53)42(4)15-24-12-27-37(33(48)21(2)45(27,7)29(24)17-42)57-40(54)43(5)14-22-10-25-34(49)35(50)31(19-55-9)46(25,8)30(22)18-43/h22-25,28-30,50H,1-2,10-19H2,3-9H3,(H,51,52)

InChI Key

GYUZZLDDLNZFON-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stereum hirsutum	NPAtlas	26068271

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	6.08	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	170.57 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	209.22 m³·mol⁻¹	ChemAxon
Polarizability	86.26 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA018626

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588281

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sterhirsutin H (NP0014265)

MOL for NP0014265 (Sterhirsutin H)

3D MOL for NP0014265 (Sterhirsutin H)

3D SDF for NP0014265 (Sterhirsutin H)

3D-SDF for NP0014265 (Sterhirsutin H)

PDB for NP0014265 (Sterhirsutin H)

3D PDB for NP0014265 (Sterhirsutin H)

SMILES for NP0014265 (Sterhirsutin H)

INCHI for NP0014265 (Sterhirsutin H)

Structure for NP0014265 (Sterhirsutin H)

3D Structure for NP0014265 (Sterhirsutin H)