3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(3S,4R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic information
- CAS
90632-51-2- Standard SMILES
CC1[C@H](O)OC(O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(C5=CC(=O)OC5)=CC[C@]43O)C2)[C@@H](O)[C@@H]1O- InChIKey
IHVXRZDMTKRGLH-GKDVIGGCSA-N- Molecular formula
- C29H42O8
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.28796829
Names & identifiers
- Preferred name
- 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(3S,4R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(3S,4R,6R)-3,4,6-trihydroxy-5-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
90632-51-2Carda-16,20-dienolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
Database identifiers
- CAS
90632-51-2- PubChem CID
- 185031
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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