Vitalboside A

HCID 9986341

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Basic information

CAS: 3391-80-8
Standard SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZNFRITHWVZXJRK-YHFBEQRYSA-N
Molecular formula: C36H58O8
Average molar mass: 618.8 g/mol
Monoisotopic mass: 618.4131688

Overview

Vitalboside A is a triterpenoid saponin.

Names & identifiers

Preferred name: Vitalboside A
IUPAC: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Names & synonyms

Vitalboside A(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidRefChem:1101011SCHEMBL3003182CHEMBL2047219CHEBI:182952BDBM50235147C22130

Database identifiers

CAS: 3391-80-8
PubChem CID: 9986341
ChEMBL: CHEMBL2047219
ChEBI: CHEBI:182952
Nikkaji: J38.700B

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 137 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 44
Formal charge: 0
Complexity: 1,180

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Compound notes

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