(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4'-methylidenespiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-2'-one
Basic information
- CAS
82858-80-8- Standard SMILES
C=C1COC(=O)[C@@]12CC[C@@]1(C)[C@@H](CC[C@@H]3[C@@H]1CC[C@]1(C)C([C@H](C)CCCC(C)C)CC[C@@H]31)C2- InChIKey
BRCTWLYAPIRUFE-UBNLINRESA-N- Molecular formula
- C31H50O2
- Average molar mass
- 454.7 g/mol
- Monoisotopic mass
- 454.38108083
Names & identifiers
- Preferred name
- (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4'-methylidenespiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-2'-one
- IUPAC
- (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4'-methylidenespiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-oxolane]-2'-one
Names & synonyms
NSC36430482858-80-8DTXSID10320786NSC-364304(3'R,3aS,3bR,5aS,9aS,9bS,11aR)-9a,11a-Dimethyl-1-[(2R)-6-methylheptan-2-yl]-4'-methylidenehexadecahydrospiro[cyclopenta[a]phenanthrene-7,3'-oxolan]-2'-one
Database identifiers
- CAS
82858-80-8- PubChem CID
- 339159
- DTXSID
DTXSID10320786
Properties
Computed structural properties
- XLogP
- 9.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 784
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Compound notes
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