3-[(3S,10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic information
- CAS
35536-76-6- Standard SMILES
CC1O[C@H](O[C@H]2CC[C@@]3(C)C(=CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CC[C@]43O)C2)C(O)C(O)[C@H]1O- InChIKey
VEESGYSTEQKVJL-NVHBCXAOSA-N- Molecular formula
- C29H42O8
- Average molar mass
- 518.6 g/mol
- Monoisotopic mass
- 518.28796829
Names & identifiers
- Preferred name
- 3-[(3S,10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- IUPAC
- 3-[(3S,10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
3-[(6-Deoxyhexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolideDTXSID309569253-[(3S,10R,13R,14S)-14-hydroxy-10,13-dimethyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one(8xi,9xi,17xi)-3beta-[(6-Deoxy-beta-L-glycero-hexopyranosyl)oxy]-14-hydroxycarda-5,20(22)-dienolide
Database identifiers
- CAS
35536-76-6- PubChem CID
- 37169
- DTXSID
DTXSID30956925
Properties
Computed structural properties
- XLogP
- 1.5
- 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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