Basic information
- CAS
110625-33-7- Standard SMILES
CC(C)(O)C1CC[C@@](C)([C@@]2(C)CC[C@]3(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C4CCC5C(C)(C)C(O)CC[C@]5(C)C4C[C@H](O)[C@H]32)O1- InChIKey
SONKXXSOWYVRID-SCGSJARHSA-N- Molecular formula
- C36H62O10
- Average molar mass
- 654.9 g/mol
- Monoisotopic mass
- 654.43429817
Names & identifiers
- Preferred name
- Capsugenin 3D-O-beta-D-glucopyranoside
- IUPAC
- (2R,3R,4S,5S,6R)-2-[[(10R,12S,13R,14S,17S)-3,12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,17-tetramethyl-2,3,5,6,7,8,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
110625-33-7Capsugenin 3D-O-beta-D-glucopyranosideDTXSID20911806(3,12,25-Trihydroxy-4,4,17-trimethyl-20,24-epoxy-18-norcholestan-14-yl)methyl hexopyranoside[(8xi,9xi)-3,12alpha,25-Trihydroxy-4,4,17-trimethyl-13alpha,14beta-20,24-epoxy-18-norcholestan-14-yl]methyl beta-D-glucopyranoside
Database identifiers
- CAS
110625-33-7- PubChem CID
- 184263
- DTXSID
DTXSID20911806
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 169 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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