3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
Basic information
- CAS
15465-83-5- Standard SMILES
COC1C(O)[C@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)OC(C)[C@H]1O- InChIKey
HTMGJMKAVXCOGH-MKFBFMIISA-N- Molecular formula
- C30H46O10
- Average molar mass
- 566.7 g/mol
- Monoisotopic mass
- 566.30909766
Names & identifiers
- Preferred name
- 3-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide
- IUPAC
- 3-[(3S,5S,10R,13R,14S,17R)-3-[(2R,5R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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
Names & synonyms
DTXSID309350333-[(6-Deoxy-3-O-methylhexopyranosyl)oxy]-5,14,19-trihydroxycard-20(22)-enolide(8xi,9xi)-3beta-[(6-Deoxy-3-O-methyl-beta-D-glycero-hexopyranosyl)oxy]-5,14,19-trihydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
15465-83-5- PubChem CID
- 27299
- DTXSID
DTXSID30935033
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,030
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Compound notes
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