NP-MRD: Showing NP-Card for (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one (NP0325462)

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Record Information

Version

2.0

Created at

2022-09-12 06:14:08 UTC

Updated at

2022-09-12 06:14:08 UTC

NP-MRD ID

NP0325462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

Description

Withawrightolide belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one is found in Datura wrightii. (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one was first documented in 2013 (PMID: 23252848). Based on a literature review very few articles have been published on Withawrightolide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122208142D          

 33 39  0  0  1  0            999 V2000
    7.4781    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    1.3898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0197    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    1.1465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8800    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5004    0.0831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5367   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268   -0.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9717   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6931   -1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1916   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0515    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6156    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5135    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2299    0.9401    0.0000 C   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END


  Mrv1652309122208142D          

 33 39  0  0  1  0            999 V2000
    7.4781    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    1.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3180    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    1.3898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0197    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0603    1.1465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8800    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5004    0.0831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5367   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.3848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268   -0.3347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9717   -1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -0.9728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6931   -1.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7798   -0.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1916   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -0.0144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0515    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413    1.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6156    1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.4035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5135    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.3033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2299    0.9401    0.0000 C   0  0  0  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0325462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]45C[C@H]4CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@H]1CO[C@]2(C)C[C@H]1OC(=O)C2=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1

> <INCHI_KEY>
RWZUJIPMFKTTKN-LWNWQIFTSA-N

> <FORMULA>
C28H38O5

> <MOLECULAR_WEIGHT>
454.607

> <EXACT_MASS>
454.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
41.8554407580971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

> <JCHEM_LOGP>
3.417935321333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.334746172606568

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.650884908993138

> <JCHEM_PKA_STRONGEST_BASIC>
-2.951491958916195

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
122.35009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.959   4.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.754   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407   4.367   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.581   5.897   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       9.927   3.942   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.181   2.594   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.237   2.867   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.179   2.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.709   1.966   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.433   0.793   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.953   0.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.606   1.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.401   0.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.469  -1.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.026  -1.923   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.067  -0.718   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.530  -0.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.680  -1.909   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.143  -1.816   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.294  -3.100   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.456  -0.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.358  -1.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.028  -0.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.096   1.512   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.346   2.052   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.757   3.536   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.305   0.847   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.016   2.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.842   0.753   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.692   2.038   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.229   1.944   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.917   0.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.896   1.755   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   17   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   16   13   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₈O₅

Average Mass

454.6070 Da

Monoisotopic Mass

454.27192 Da

IUPAC Name

(1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

Traditional Name

(1R,5R,8R)-8-[(1S,2R,5S,7S,8R,10S,11S,14R,15S)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0^{2,7}.0^{5,7}.0^{11,15}]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]45C[C@H]4CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@H]1CO[C@]2(C)C[C@H]1OC(=O)C2=C

InChI Identifier

InChI=1S/C28H38O5/c1-14-24(31)33-21-12-26(14,3)32-13-17(21)19-6-5-18-16-10-23(30)28-11-15(28)9-22(29)27(28,4)20(16)7-8-25(18,19)2/h15-21,23,30H,1,5-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-,27+,28-/m1/s1

InChI Key

RWZUJIPMFKTTKN-LWNWQIFTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Datura wrightii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Androstane-skeleton
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
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	3.42	ChemAxon
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	122.35 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

29416690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71719425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang H, Bazzill J, Gallagher RJ, Subramanian C, Grogan PT, Day VW, Kindscher K, Cohen MS, Timmermann BN: Antiproliferative withanolides from Datura wrightii. J Nat Prod. 2013 Mar 22;76(3):445-9. doi: 10.1021/np300766p. Epub 2012 Dec 19. [PubMed:23252848 ]
LOTUS database [Link]

Showing NP-Card for (1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one (NP0325462)

MOL for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

3D MOL for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

3D SDF for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

3D-SDF for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

PDB for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

3D PDB for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

SMILES for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

INCHI for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

Structure for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)

3D Structure for NP0325462 ((1r,5r,8r)-8-[(1s,2r,5s,7s,8r,10s,11s,14r,15s)-8-hydroxy-2,15-dimethyl-3-oxopentacyclo[8.7.0.0²,⁷.0⁵,⁷.0¹¹,¹⁵]heptadecan-14-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one)