3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic information
- CAS
34900-73-7- Standard SMILES
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3(CO)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC- InChIKey
NLYFFDUIGDYSGB-RBDDGWBJSA-N- Molecular formula
- C31H48O10
- Average molar mass
- 580.7 g/mol
- Monoisotopic mass
- 580.32474772
Names & identifiers
- Preferred name
- 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- IUPAC
- 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Database identifiers
- CAS
34900-73-7- PubChem CID
- 101643271
- Nikkaji
- J53.675J
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,050
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