Basic information
- CAS
56316-35-9- Standard SMILES
CC1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C- InChIKey
VGWBUQPQZOSEEG-NNHMZJIGSA-N- Molecular formula
- C45H72O19
- Average molar mass
- 917 g/mol
- Monoisotopic mass
- 916.46678006
Overview
Agavasaponin C is a steroid saponin.
Names & identifiers
- Preferred name
- Agavasaponin C'
- IUPAC
- (1R,2S,4S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
- English name
- (25R)-3β-[[4-O-(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy]-5α-spirostan-12-one
- Molecular formula
- C45H72O19
- Molecular weight
- 917.05
Names & synonyms
Agavasaponin C'RefChem:107621456316-35-9(1R,2S,4S,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-oneCHEBI:180885(2aS,4S,6aS,6bS,8aS,8bR,9S,11aS,12aS,12bR)-4-(((2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5',6a,8a,9-tetramethylicosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-8(2H)-oneSpirostan-12-one, 3-((O-beta-D-glucopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosyl)oxy)-, (3-beta,5-alpha,25R)-Agavoside CAgavasaponin C(25R)-3β-[[4-O-(4-O-β-D-Glucopyranosyl-β-D-glucopyranosyl)-β-D-galactopyranosyl]oxy]-5α-spirostan-12-oneSpirostan-12-one, 3-[(O-β-D-glucopyranosyl-(1→4)-O-β-D-glucopyranosyl-(1→4)-β-D-galactopyranosyl)oxy]-, (3β,5α,25R)-
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 293 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,660
Physicochemical properties
- Density
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- pka
- 12.76 · 12.76±0.70(Predicted)
Chemistry & industry
Applications
UsesAgavasaponin C is a saponin, which can be isolated from Agave[1].
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Agavasaponin C is a steroid saponin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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