Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
Basic information
- CAS
56857-65-9- Standard SMILES
C[C@@H]1CC[C@@]2(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]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C- InChIKey
NVCUAFIUMZCPGV-RGIGLGGVSA-N- Molecular formula
- C33H52O9
- Average molar mass
- 592.8 g/mol
- Monoisotopic mass
- 592.36113323
Overview
Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is an oxaspiro compound, a steroid saponin and a monosaccharide derivative. It derives from a hydride of a (25R)-5alpha-spirostan.
Names & identifiers
- Preferred name
- Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-
- IUPAC
- (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
- English name
- agavoside A
- Molecular formula
- C33H52O9
- Molecular weight
- 592.76
Names & synonyms
Agavoside A56857-65-9Agavosid A(25R)-12-oxo-5alpha-spirostan-3beta-yl beta-D-galactopyranosideCHEBI:2513Spirostan-12-one, 3-(beta-D-galactopyranosyloxy)-, (3beta,5alpha,25R)-RefChem:1099001(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-16-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-oneagovoside AAgavosid A; Agavoside Aorb1698689SCHEMBL8743352
Show more names
Spirostan-12-one, 3-(β-D-galactopyranosyloxy)-, (3β,5α,25R)-
DTXSID3097228112-Oxospirostan-3-yl hexopyranosideLMST01080006AKOS040750192NS00094581C08885T29715Q27105696
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,050
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Spirostanols and derivatives [ST0108]
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Boiling point
- 726.1 · 726.1±60.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- 12.91 · 12.91±0.70(Predicted)
Chemistry & industry
Applications
DescriptionAgavoside A is a biohcemical.
Additional notes
DefinitionChEBI: Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.
Related reactions
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Compound notes
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