Hainaneoside A

HCID 197673

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Basic information

CAS: 156891-23-5
Standard SMILES: COC1CC(OC2CCC3(C)C(=CCC4(O)C3CC(OC(=O)c3cccnc3)C3(C)C(O)(C(C)O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1
InChIKey: RGGYEMBOCOZNNC-UHFFFAOYSA-N
Molecular formula: C61H95NO25
Average molar mass: 1,242.4 g/mol
Monoisotopic mass: 1,241.61931752

Overview

RN refers to (3beta,12beta,14beta,17alpha,20S)-isomer; from Marsdenia hainanensis; structure given in first source

Names & identifiers

Preferred name: Hainaneoside A
IUPAC: [8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
English name: hainaneoside A
Molecular formula: C61H95NO25
Molecular weight: 1242.41

Names & synonyms

Hainaneoside A156891-23-5RefChem:145014[8,14,17-trihydroxy-17-(1-hydroxyethyl)-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate12-Nicotinoyl sarcostin-3-O-beta-D-glucopyranosyl-(1-4)-3-O-methyl-6-deoxy-beta-D-allopyranosyl-(1-4)-beta-D-oleandropyranosyl-(1-4)-beta-D-cymaropyranosyl-(1-4)-beta-D-cymaropyranosidePregn-5-ene-8,12,14,17,20-pentol, 3-[(O-β-D-glucopyranosyl-(1→4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl-(1→4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-, 12-(3-pyridinecarboxylate)...

Database identifiers

CAS: 156891-23-5

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 350 Å²
Hydrogen bond donors: 9
Hydrogen bond acceptors: 26
Rotatable bonds: 19
Heavy atoms: 87
Formal charge: 0
Complexity: 2,350

Physicochemical properties

Melting point: 165 · 165-166 °C
Density: 1.4 · 1.40±0.1 g/cm3(Predicted)
pka: 12.76 · 12.76±0.70(Predicted)

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