Marsdekoiside C

HCID 197409

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Basic information

CAS: 139502-16-2
Standard SMILES: COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(C)=O)C3(C)C(O)(C(C)OC(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1
InChIKey: QWXNVJDFMDISDX-UHFFFAOYSA-N
Molecular formula: C46H76O18
Average molar mass: 917.1 g/mol
Monoisotopic mass: 916.50316557

Overview

See also: Marsdekoiside C (annotation moved to).

Names & identifiers

Preferred name: Marsdekoiside C
IUPAC: [17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
English name: marsdekoiside C
Molecular formula: C46H76O18
Molecular weight: 917.08484

Names & synonyms

Marsdekoiside C139502-16-2[17-(1-acetyloxyethyl)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetateDTXSID0093049412,20-di-O-Acetyl-dihydrosarcostin-3-O-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-O-beta-D-oleandropyranosyl-(1-4)-O-beta-D-cymaropyranoside3-{[6-Deoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-8,14,17-trihydroxypregnane-12,20-diyl diacetatePregnane-8,12,14,17,20-pentol, 3-((O-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1-4)-O-2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1-4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)-, 12,20-diacetate, (3beta,5alpha,12beta,14beta,17alpha,20S)-

Database identifiers

CAS: 139502-16-2
PubChem CID: 197409
DTXSID: DTXSID00930494

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 237 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 18
Rotatable bonds: 14
Heavy atoms: 64
Formal charge: 0
Complexity: 1,650

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