Cucumechinoside C
Basic information
- CAS
125640-32-6- Standard SMILES
COC1C(O)C(CO)OC(OC2C(O)C(COS(=O)(=O)O)OC(OC3C(C)OC(OC4C(OC5CCC6(C)C7CCC89C(=O)OC(C)(CC(=O)CC(C)C)C8CCC9(C)C7=CCC6C5(C)C)OCC(OS(=O)(=O)O)C4O)C(O)C3O)C2O)C1O- InChIKey
SUKVYAYIZXRRBY-UHFFFAOYSA-N- Molecular formula
- C54H86O28S2
- Average molar mass
- 1,247.4 g/mol
- Monoisotopic mass
- 1,246.47470443
Names & identifiers
- Preferred name
- Cucumechinoside C
- IUPAC
- [4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[4,5-dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
Names & synonyms
Cucumechinoside C125640-32-6[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[4,5-dihydroxy-6-[4-hydroxy-2-[[2,6,13,17,17-pentamethyl-6-(4-methyl-2-oxopentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfateLanost-7-en-18-oic acid, 20-hydroxy-3-((O-3-O-methyl-beta-D-glucopyranosyl-(1-3)-O-6-O-sulfo-beta-D-glucopyranosyl-(1-4)-O-6-deoxy-beta-D-glucopyranosyl-(1-2)-4-O-sulfo-beta-D-xylopyranosyl)oxy)-23-oxo-, gamma-lactone, (3beta)-
Database identifiers
- CAS
125640-32-6- PubChem CID
- 180341
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 432 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 28
- Rotatable bonds
- 19
- Heavy atoms
- 84
- Formal charge
- 0
- Complexity
- 2,630
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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