Basic information
- CAS
119767-18-9- Standard SMILES
COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)O)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O- InChIKey
AMDCWRHQFJRCAD-UHFFFAOYSA-N- Molecular formula
- C34H58O12
- Average molar mass
- 658.8 g/mol
- Monoisotopic mass
- 658.39282728
Names & identifiers
- Preferred name
- Caratuberside B
- IUPAC
- 2-[5-hydroxy-6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
CARATUBERSIDE B119767-18-9beta-D-Galactopyranoside, (3beta,14beta)-14,20-dihydroxypregnan-3-yl 6-deoxy-4-O-beta-D-glucopyranosyl-3-O-methyl-14,20-dihydroxypregnan-3-yl 6-deoxy-4-o-hexopyranosyl-3-o-methylhexopyranosideSCHEMBL29390946DTXSID809231072-((5-Hydroxy-6-((14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-methoxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Database identifiers
- CAS
119767-18-9- PubChem CID
- 189698
- DTXSID
DTXSID80923107
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 188 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 7
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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