NP-MRD: Showing NP-Card for (1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione (NP0238224)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 21:34:43 UTC

Updated at

2022-09-06 21:34:43 UTC

NP-MRD ID

NP0238224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione

Description

Roseolide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Roseolide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223342D          

 52 58  0  0  1  0            999 V2000
    9.5370   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    0.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9491    0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2474    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7644    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0627    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    1.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0615    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211    2.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0051    3.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9227    3.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2018    4.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    5.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284    2.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2231    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2683    0.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4644    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2676   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566   -1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558   -2.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7550   -2.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4759   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -4.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52  2  1  6  0  0  0
  6 52  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
    5.9735    0.3140    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    0.3402    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620    0.8025    1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.0896    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -1.2496    0.3739 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3974   -1.3248   -0.9049 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6635   -1.6172   -2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493   -2.6059   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447   -3.7747   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -3.6550    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514   -2.2803    0.4366 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3546   -1.9452   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -2.2222    1.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498   -3.3811    2.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002   -3.5784    2.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -4.0419    3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -3.3142    1.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1886   -4.3422    2.3732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5097   -5.7062    2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -5.8170    0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -5.2307    0.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -4.4397    1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -3.9245    1.8000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -2.0059    2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -1.5673    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213   -0.3870    0.3466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5288   -0.0358   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5414   -0.8791   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7445    1.2808   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9229    2.4020   -0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5818    1.9010   -0.0614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8108    0.8879    1.0404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9751    1.2835    1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.7468    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    2.0383    2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    3.2262    1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992    2.9656    0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2250    4.2822   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190    2.8176   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.5860   -0.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    3.7203   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    4.4103    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    3.1337   -1.5761 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2790    4.2377   -2.4532 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1074    5.1282   -2.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    4.5420   -4.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    3.8174   -4.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    3.7228   -3.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889    3.2692   -4.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.2514   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.0204   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699   -0.1126   -1.1127 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7072   -0.0307   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    0.6337    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    1.8980    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    0.5716    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.6927    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.0716    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3797   -1.6516    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -1.9210   -2.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -2.5270   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   -0.8318   -2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593   -2.4589    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693   -2.7321   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -4.1702   -1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980   -4.5963   -0.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2056   -4.2256    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914   -4.2248   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.8276   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.6879    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -1.0318   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -2.1354    2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.3509    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -3.4857    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -4.2906    3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0358   -6.4955    2.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -5.6574    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -5.3052   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -6.8794    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -1.3919    1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -2.4320    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -0.6069   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633   -1.8483    0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4806   -0.6598   -0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    1.2069   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    1.5843   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4722    2.9252    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533    3.1602   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877    1.3128   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.0401    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.6913    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9927    2.3330    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.0294    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.5073    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738    1.8982    3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.1703    3.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393    4.0630    2.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.6570    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    5.0732    0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2017    4.3305   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    4.5015    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    1.7763   -0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    3.2576   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    2.5812   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    4.7876   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    6.1788   -2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    5.0616   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    3.9157   -3.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    5.3711   -4.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    0.9044   -1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121    1.0458   -2.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496   -0.3531   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 38  1  6
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  1  1
 32 26  1  0
 26 25  1  0
 25 24  1  0
 24 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 17 15  1  0
 15 16  2  0
 15 14  1  0
 14 13  1  0
 13 11  1  0
 11 12  1  6
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  1  6
  6 52  1  0
 52 51  1  0
 51 50  1  0
 50 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 43 41  1  0
 41 42  2  0
 41 40  1  0
 40 39  1  0
 52  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
 26 27  1  0
 27 28  2  3
 27 29  1  0
 29 30  1  0
 30 31  1  0
 39 37  1  0
 31 37  1  0
 31 32  1  0
 22 18  1  0
  5 11  1  0
  5  6  1  0
 48 44  1  0
 38 99  1  0
 38100  1  0
 38101  1  0
 36 97  1  0
 36 98  1  0
 35 95  1  0
 35 96  1  0
 34 93  1  0
 34 94  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
 26 82  1  6
 25 80  1  0
 25 81  1  0
 17 74  1  6
 18 75  1  1
 19 76  1  0
 19 77  1  0
 20 78  1  0
 20 79  1  0
 13 72  1  0
 13 73  1  0
 12 69  1  0
 12 70  1  0
 12 71  1  0
 10 67  1  0
 10 68  1  0
  9 65  1  0
  9 66  1  0
  8 63  1  0
  8 64  1  0
  7 60  1  0
  7 61  1  0
  7 62  1  0
 52112  1  6
 51110  1  0
 51111  1  0
 43104  1  6
 44105  1  1
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 39102  1  0
 39103  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
 28 83  1  0
 28 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  6
M  END


  Mrv1652309062223342D          

 52 58  0  0  1  0            999 V2000
    9.5370   -1.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6169    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4321    0.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9491    0.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2474    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7644    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0627    1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7305    1.6041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0615    2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2703    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211    2.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0051    3.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9227    3.9305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2018    4.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    5.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    5.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5270    4.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3366    4.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2284    2.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    1.5646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2231    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    0.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2683    0.7757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4644    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    0.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9471   -0.6167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2676   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0566   -1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8314   -2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6726   -2.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6558   -2.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7550   -2.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4759   -3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3171   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981   -4.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1507   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -3.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1340   -1.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52  2  1  6  0  0  0
  6 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC[C@]3(C)[C@@H](CO[C@H]([C@@H]4CCOC4=O)C(=O)OC[C@]4(C)CCC[C@]5(C)[C@@H](CO[C@H]([C@@H]6CCOC6=O)C(=O)OC1)C(=C)CC[C@@H]45)C(=C)CC[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C42H60O10/c1-25-9-11-31-39(3)15-7-17-41(31,5)29(25)21-49-33(27-13-19-47-35(27)43)37(45)52-24-40(4)16-8-18-42(6)30(26(2)10-12-32(40)42)22-50-34(38(46)51-23-39)28-14-20-48-36(28)44/h27-34H,1-2,7-24H2,3-6H3/t27-,28-,29-,30-,31-,32-,33+,34+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
LLNCGQZLFNYPSF-KFNYSWBKSA-N

> <FORMULA>
C42H60O10

> <MOLECULAR_WEIGHT>
724.932

> <EXACT_MASS>
724.418648132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.19341417729386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0^{5,32}.0^{12,17}.0^{16,21}]dotriacontane-8,24-dione

> <JCHEM_LOGP>
6.13750401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.326387572721195

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.724327581393236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9231202296372722

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
191.17560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0^{5,32}.0^{12,17}.0^{16,21}]dotriacontane-8,24-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      17.802  -2.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.359  -1.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.394  -0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.951   1.323   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.473   1.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.438   0.358   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.995   1.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.960   0.594   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.517   2.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.552   3.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.030   2.994   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.648   4.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.171   4.273   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.959   5.223   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.513   5.752   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.809   7.263   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.974   5.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.789   7.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.443   8.086   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.740   9.597   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.269   9.782   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.917   8.385   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.428   8.089   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.493   5.386   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.215   4.527   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.250   2.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.750   3.267   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.299   4.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.700   2.140   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.150   0.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.651   0.322   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.701   1.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.200   1.794   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.201   1.102   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.652  -0.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.602  -1.497   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.101  -1.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.833  -0.278   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.960  -2.429   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.172  -3.379   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.619  -3.909   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.322  -5.420   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.157  -3.965   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.343  -5.494   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.688  -6.243   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.392  -7.754   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.863  -7.939   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.215  -6.542   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.703  -6.246   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.639  -3.543   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      18.917  -2.684   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.881  -1.077   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8   52                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23   22                                                            
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   31   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   50                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   44   49                                                  
CONECT   49   48                                                            
CONECT   50   43   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₀O₁₀

Average Mass

724.9320 Da

Monoisotopic Mass

724.41865 Da

IUPAC Name

(1S,5R,9R,12S,16R,17S,21R,25R,28S,32R)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3S)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0^{5,32}.0^{12,17}.0^{16,21}]dotriacontane-8,24-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]12CCC[C@]3(C)[C@@H](CO[C@H]([C@@H]4CCOC4=O)C(=O)OC[C@]4(C)CCC[C@]5(C)[C@@H](CO[C@H]([C@@H]6CCOC6=O)C(=O)OC1)C(=C)CC[C@@H]45)C(=C)CC[C@@H]23

InChI Identifier

InChI=1S/C42H60O10/c1-25-9-11-31-39(3)15-7-17-41(31,5)29(25)21-49-33(27-13-19-47-35(27)43)37(45)52-24-40(4)16-8-18-42(6)30(26(2)10-12-32(40)42)22-50-34(38(46)51-23-39)28-14-20-48-36(28)44/h27-34H,1-2,7-24H2,3-6H3/t27-,28-,29-,30-,31-,32-,33+,34+,39-,40-,41+,42+/m0/s1

InChI Key

LLNCGQZLFNYPSF-KFNYSWBKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tetracarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	6.14	ChemAxon
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	191.18 m³·mol⁻¹	ChemAxon
Polarizability	79.19 Å³	ChemAxon
Number of Rings	7	ChemAxon
Rule of Five	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

78438137

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587410

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione (NP0238224)

MOL for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

3D MOL for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

3D SDF for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

3D-SDF for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

PDB for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

3D PDB for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

SMILES for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

INCHI for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

Structure for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)

3D Structure for NP0238224 ((1s,5r,9r,12s,16r,17s,21r,25r,28s,32r)-1,5,17,21-tetramethyl-13,29-dimethylidene-9,25-bis[(3s)-2-oxooxolan-3-yl]-7,10,23,26-tetraoxapentacyclo[26.4.0.0⁵,³².0¹²,¹⁷.0¹⁶,²¹]dotriacontane-8,24-dione)