NP-MRD: Showing NP-Card for (7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0176344)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 13:59:16 UTC

Updated at

2022-09-03 13:59:16 UTC

NP-MRD ID

NP0176344

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone

Description

Based on a literature review very few articles have been published on (7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]Tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107573D          

 98100  0  0  0  0            999 V2000
    2.6320    3.4607   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6199   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3161   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.8323    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.8669    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.5250    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.0737    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.6059    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.6573   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.8802   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    4.5467   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.9629   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.1918   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    3.5497    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6812    4.7735    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.3884    1.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071    2.2518    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1390    0.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5193   -0.0237    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.2117   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -1.3802    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.3497    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8169    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2864    0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9554   -2.4100   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -2.2812   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.5030    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -3.3219    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -3.5066   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6084   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.0049   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298   -5.1360    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -3.0004   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408   -3.7629    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.1931   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.6637   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.6195   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.1244   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -1.2567   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4328    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.8933    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8957    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.3609    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.8585    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.6278    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.1136    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.5882    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2098   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0090   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2103    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4772    3.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6584   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    3.0922   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4888   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.9575    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.7752    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.6591   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    4.3014   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    5.6459   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    4.0967   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    2.2679   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.7844    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    4.7825    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    5.6759    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    4.7693   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.5835    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3105    1.8349    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    1.3073   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.9332    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -2.0618    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2346    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -3.3769    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.5789    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8741   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5666    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3540   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5722   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.8539    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.8678    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.5738   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.9102   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -4.3504   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -5.5632   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -4.3884   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -5.4406    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.3656    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5758   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.6813    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -4.8425   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0312   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -0.9621   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -1.2111   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.5990   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.4423    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.9025    4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.1486    4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.7190    4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.0361    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48  3  1  0  0  0  0
 50  4  1  0  0  0  0
 47 40  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  1  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  1  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  6  0  0  0
 26 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  6  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 33 86  1  1  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 42 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    2.6320    3.4607   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6199   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3161   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.8323    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.8669    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.5250    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.0737    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.6059    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.6573   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.8802   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    4.5467   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.9629   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.1918   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    3.5497    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6812    4.7735    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.3884    1.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071    2.2518    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1390    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -0.0237    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.2117   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -1.3802    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.3497    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8169    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2864    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.4100   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -2.2812   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.5030    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -3.3219    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -3.5066   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6084   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.0049   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298   -5.1360    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -3.0004   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408   -3.7629    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.1931   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.6637   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.6195   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.1244   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -1.2567   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4328    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.8933    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8957    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.3609    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.8585    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.6278    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.1136    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.5882    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2098   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0090   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2103    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4772    3.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6584   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    3.0922   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4888   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.9575    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.7752    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.6591   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    4.3014   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    5.6459   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    4.0967   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    2.2679   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.7844    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    4.7825    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    5.6759    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    4.7693   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.5835    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3105    1.8349    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    1.3073   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.9332    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -2.0618    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2346    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -3.3769    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.5789    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8741   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5666    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3540   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5722   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.8539    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.8678    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.5738   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.9102   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -4.3504   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -5.5632   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -4.3884   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -5.4406    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.3656    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5758   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.6813    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -4.8425   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0312   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -0.9621   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -1.2111   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.5990   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.4423    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.9025    4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.1486    4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.7190    4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.0361    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  2  0
 48  3  1  0
 50  4  1  0
 47 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
M  END


  Mrv1652307042107573D          

 98100  0  0  0  0            999 V2000
    2.6320    3.4607   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6199   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3161   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.8323    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.8669    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.5250    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.0737    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.6059    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.6573   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.8802   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    4.5467   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.9629   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.1918   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    3.5497    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6812    4.7735    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.3884    1.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071    2.2518    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1390    0.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5193   -0.0237    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.2117   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -1.3802    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.3497    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8169    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2864    0.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9554   -2.4100   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -2.2812   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.5030    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -3.3219    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -3.5066   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6084   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.0049   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298   -5.1360    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -3.0004   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408   -3.7629    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.1931   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.6637   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.6195   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.1244   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -1.2567   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4328    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.8933    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8957    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.3609    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.8585    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.6278    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.1136    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.5882    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2098   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0090   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2103    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4772    3.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6584   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    3.0922   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4888   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.9575    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.7752    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.6591   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    4.3014   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    5.6459   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    4.0967   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    2.2679   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.7844    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    4.7825    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    5.6759    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    4.7693   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.5835    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3105    1.8349    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    1.3073   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.9332    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -2.0618    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2346    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -3.3769    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.5789    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8741   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5666    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3540   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5722   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.8539    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.8678    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.5738   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.9102   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -4.3504   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -5.5632   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -4.3884   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -5.4406    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.3656    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5758   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.6813    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -4.8425   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0312   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -0.9621   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -1.2111   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.5990   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.4423    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.9025    4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.1486    4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.7190    4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.0361    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48  3  1  0  0  0  0
 50  4  1  0  0  0  0
 47 40  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  5 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 13 61  1  0  0  0  0
 14 62  1  1  0  0  0
 15 63  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 66  1  1  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 22 70  1  0  0  0  0
 22 71  1  0  0  0  0
 22 72  1  0  0  0  0
 23 73  1  0  0  0  0
 24 74  1  0  0  0  0
 24 75  1  0  0  0  0
 25 76  1  6  0  0  0
 26 77  1  0  0  0  0
 27 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  6  0  0  0
 30 81  1  0  0  0  0
 30 82  1  0  0  0  0
 30 83  1  0  0  0  0
 31 84  1  6  0  0  0
 32 85  1  0  0  0  0
 33 86  1  1  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 90  1  0  0  0  0
 37 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 42 94  1  0  0  0  0
 44 95  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0176344

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1

> <INCHI_KEY>
LTHCNGAEDWPRCS-VJGZXBOKSA-N

> <FORMULA>
C40H47NO10

> <MOLECULAR_WEIGHT>
701.813

> <EXACT_MASS>
701.319996717

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.98223312207026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
4.430178922333335

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.38581015416781

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.414220319546631

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7503408145483949

> <JCHEM_POLAR_SURFACE_AREA>
187.52999999999997

> <JCHEM_REFRACTIVITY>
203.1646000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    2.6320    3.4607   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6199   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3161   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.8323    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.8669    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.5250    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.0737    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.6059    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.6573   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.8802   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    4.5467   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.9629   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.1918   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    3.5497    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6812    4.7735    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.3884    1.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071    2.2518    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1390    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -0.0237    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.2117   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -1.3802    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.3497    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8169    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2864    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.4100   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -2.2812   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.5030    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -3.3219    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -3.5066   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6084   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.0049   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298   -5.1360    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -3.0004   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408   -3.7629    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.1931   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.6637   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.6195   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.1244   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -1.2567   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4328    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.8933    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8957    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.3609    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.8585    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.6278    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.1136    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.5882    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2098   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0090   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2103    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4772    3.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6584   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    3.0922   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4888   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.9575    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.7752    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.6591   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    4.3014   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    5.6459   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    4.0967   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    2.2679   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.7844    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    4.7825    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    5.6759    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    4.7693   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.5835    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3105    1.8349    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    1.3073   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.9332    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -2.0618    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2346    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -3.3769    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.5789    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8741   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5666    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3540   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5722   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.8539    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.8678    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.5738   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.9102   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -4.3504   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -5.5632   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -4.3884   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -5.4406    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.3656    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5758   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.6813    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -4.8425   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0312   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -0.9621   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -1.2111   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.5990   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.4423    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.9025    4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.1486    4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.7190    4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.0361    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  2  0
 48  3  1  0
 50  4  1  0
 47 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  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       2.632   3.461  -2.575  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.750   2.620  -1.861  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.184   2.316  -0.498  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.831   2.832   0.672  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.810   3.867   0.847  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.590   3.525   1.036  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.181   4.074   1.993  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.333   2.606   0.205  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.421   2.657  -1.132  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.640   3.880  -1.854  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.802   4.547  -1.880  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.100   3.963  -2.044  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.731   3.192  -1.164  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.799   3.550   0.269  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.681   4.774   0.492  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.393   2.388   1.048  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.707   2.252   0.594  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.644   1.139   0.658  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.519  -0.024   0.374  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.582   0.212  -0.298  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.278  -1.380   0.786  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.389  -2.350   1.073  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.029  -1.817   0.925  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.930  -1.286   0.078  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.955  -2.410  -0.293  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.613  -2.281  -1.609  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.845  -2.503   0.656  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.153  -3.322   0.451  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.672  -3.507  -0.925  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.101  -4.608  -1.670  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.071  -4.005  -0.826  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.130  -5.136   0.007  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.122  -3.000  -0.434  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.241  -3.763   0.153  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.438  -2.193  -1.619  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.620  -1.664  -1.874  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.164  -1.619  -3.287  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.386  -1.124  -0.758  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.634  -1.257  -0.811  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.863  -0.433   0.425  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.440  -0.893   1.611  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.393  -1.896   1.679  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.084  -0.361   2.838  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.710  -0.859   4.103  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.147   0.628   2.818  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.551   1.114   1.669  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.899   0.588   0.416  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.196   1.210  -0.661  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.233   1.009  -1.951  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.541   2.210   1.806  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.434   2.477   3.087  0.00  0.00           O+0
HETATM   52  H   UNK     0       2.261   3.658  -3.608  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.664   3.092  -2.671  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.613   4.489  -2.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.900   4.957   0.862  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.875   1.775   0.681  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.285   1.659  -1.612  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.784   4.301  -2.458  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.714   5.646  -1.797  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.738   4.097  -2.963  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.228   2.268  -1.486  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.848   3.784   0.743  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.962   4.782   1.574  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.039   5.676   0.350  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.581   4.769  -0.120  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.337   2.583   2.141  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.311   1.835   1.226  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.998   1.307  -0.237  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.950   0.933   1.503  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.320  -2.062   0.552  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.591  -2.235   2.169  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.157  -3.377   0.804  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.776  -2.579   1.669  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.304  -0.874  -0.877  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.300  -0.567   0.659  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.562  -3.354  -0.192  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.166  -1.572  -2.055  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.887  -1.854   1.552  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.602  -3.868   1.302  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.692  -2.574  -1.520  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.015  -4.910  -1.143  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.246  -4.350  -2.745  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.504  -5.563  -1.724  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.383  -4.388  -1.843  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.224  -5.441   0.174  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.680  -2.366   0.363  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.227  -3.576  -0.372  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.346  -3.681   1.251  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.080  -4.843  -0.043  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.627  -2.031  -2.325  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.522  -0.962  -3.921  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.192  -1.211  -3.267  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.185  -2.599  -3.752  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.808  -2.442   0.990  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.042  -1.903   4.015  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.532  -0.149   4.332  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.944  -0.719   4.903  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.880   1.036   3.812  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   50                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   56                                                  
CONECT    9    8   10   57                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   60                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   16   62                                             
CONECT   15   14   63   64   65                                             
CONECT   16   14   17   18   66                                             
CONECT   17   16   67                                                       
CONECT   18   16   19   68   69                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   73                                                  
CONECT   24   23   25   74   75                                             
CONECT   25   24   26   27   76                                             
CONECT   26   25   77                                                       
CONECT   27   25   28   78                                                  
CONECT   28   27   29   79                                                  
CONECT   29   28   30   31   80                                             
CONECT   30   29   81   82   83                                             
CONECT   31   29   32   33   84                                             
CONECT   32   31   85                                                       
CONECT   33   31   34   35   86                                             
CONECT   34   33   87   88   89                                             
CONECT   35   33   36   90                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   91   92   93                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   94                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43   95   96   97                                             
CONECT   45   43   46   98                                                  
CONECT   46   45   47   50                                                  
CONECT   47   46   48   40                                                  
CONECT   48   47   49    3                                                  
CONECT   49   48                                                            
CONECT   50   46   51    4                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
    2.6320    3.4607   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    2.6199   -1.8606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    2.3161   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.8323    0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100    3.8669    0.8467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    3.5250    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812    4.0737    1.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334    2.6059    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.6573   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398    3.8802   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024    4.5467   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1002    3.9629   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315    3.1918   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    3.5497    0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6812    4.7735    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    2.3884    1.0485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7071    2.2518    0.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.1390    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193   -0.0237    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5815    0.2117   -0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -1.3802    0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888   -2.3497    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -1.8169    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2864    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554   -2.4100   -0.2926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6132   -2.2812   -1.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.5030    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529   -3.3219    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -3.5066   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6084   -1.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -4.0049   -0.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1298   -5.1360    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -3.0004   -0.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2408   -3.7629    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -2.1931   -1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6196   -1.6637   -1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -1.6195   -3.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.1244   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336   -1.2567   -0.8114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632   -0.4328    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397   -0.8933    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8957    1.6785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0838   -0.3609    2.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102   -0.8585    4.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    0.6278    2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    1.1136    1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    0.5882    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    1.2098   -0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2333    1.0090   -1.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.2103    1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.4772    3.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.6584   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    3.0922   -2.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    4.4888   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    4.9575    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751    1.7752    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    1.6591   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    4.3014   -2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    5.6459   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7383    4.0967   -2.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2277    2.2679   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    3.7844    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    4.7825    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391    5.6759    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5808    4.7693   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.5835    2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3105    1.8349    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977    1.3073   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9497    0.9332    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -2.0618    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5912   -2.2346    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567   -3.3769    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.5789    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.8741   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.5666    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -3.3540   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5722   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -1.8539    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -3.8678    1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -2.5738   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -4.9102   -1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464   -4.3504   -2.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -5.5632   -1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -4.3884   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -5.4406    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800   -2.3656    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -3.5758   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.6813    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -4.8425   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.0312   -2.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -0.9621   -3.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   -1.2111   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -2.5990   -3.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -2.4423    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.9025    4.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -0.1486    4.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.7190    4.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    1.0361    3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 50 51  2  0
 48  3  1  0
 50  4  1  0
 47 40  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 10 58  1  0
 11 59  1  0
 12 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  1
 17 67  1  0
 18 68  1  0
 18 69  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  6
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  1
 34 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 42 94  1  0
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₇NO₁₀

Average Mass

701.8130 Da

Monoisotopic Mass

701.32000 Da

IUPAC Name

(7Z,9S,10S,11S,12Z,14R,16Z,20S,21R,22Z,24Z,26Z)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0^{5,33}]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)\C(=C([H])/C([H])([H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C(/C2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(OC([H])([H])[H])C3=O

InChI Identifier

InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10-,13-11-,17-15-,22-14-,25-18-/t21-,23+,24+,27-,29+,35+/m1/s1

InChI Key

LTHCNGAEDWPRCS-VJGZXBOKSA-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

Not Available

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	4.01	ALOGPS
logP	4.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.41	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	187.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	203.16 m³·mol⁻¹	ChemAxon
Polarizability	74.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone (NP0176344)

MOL for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D MOL for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D SDF for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D-SDF for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

PDB for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D PDB for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

SMILES for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

INCHI for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

Structure for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)

3D Structure for NP0176344 ((7z,9s,10s,11s,12e,14r,16e,20s,21r,22e,24z,26e)-4,10,14,20,28-pentahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.0⁵,³³]tetratriaconta-1(33),2,4,7,12,16,22,24,26,28,30-undecaene-6,18,32,34-tetrone)