Npc46727

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Basic information

CAS: 118525-49-8
Standard SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: WPDHECQXVOACTR-KSHPUXFISA-N
Molecular formula: C42H62O15
Average molar mass: 806.9 g/mol
Monoisotopic mass: 806.40887127

Overview

Licoricesaponin C2 is a triterpenoid saponin.

Names & identifiers

Preferred name: Npc46727
IUPAC: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
English name: β-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-β-D-glucopyranuronosyl-
Molecular formula: C42H62O15
Molecular weight: 806.94

Names & synonyms

RefChem:1093187Npc46727UNII-3VCU7FL2GT30-Noroleanane, b-D-glucopyranosiduronic acid deriv.CHEBI:191419(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid.beta.-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-b-D-glucopyranuronosyl-Olean-11,13(18)-diene-3.beta.-ol-30-oic acid 3-O-.beta.-D-glucuronopyranosyl- (1->2).beta.-D-glucuronopyranosideSaponin C2from licoriceSaponin C2, from licoriceβ-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-30-noroleana-11,13(18)-dien-3-yl 2-O-β-D-glucopyranuronosyl-

Database identifiers

CAS: 118525-49-8
PubChem CID: 452864
ChEBI

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 250 Å²
Hydrogen bond donors: 8
Hydrogen bond acceptors: 15
Rotatable bonds: 7
Heavy atoms: 57
Formal charge: 0
Complexity: 1,710

Physicochemical properties

Boiling point: 951.2 · 951.2±65.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
pka: 2.76 · 2.76±0.70(Predicted)
FDA UNII: 3 VCU7FL2GT · 3VCU7FL2GT

Chemistry & industry

Additional notes

DefinitionChEBI: Licoricesaponin C2 is a triterpenoid saponin.

Related reactions

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Compound notes

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