(3beta,22beta,25S)-Spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-beta-D-glucopyranoside
Basic information
- CAS
3671-38-3- Standard SMILES
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
MBWUSSKCCUMJHO-SXCAMOPPSA-N- Molecular formula
- C45H73NO15
- Average molar mass
- 868.1 g/mol
- Monoisotopic mass
- 867.49802062
Overview
Beta-Solamarine is a steroid saponin.
Names & identifiers
- Preferred name
- (3beta,22beta,25S)-Spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-beta-D-glucopyranoside
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- English name
- beta-solamarine
- Molecular formula
- C45H73NO15
- Molecular weight
- 868.07
Names & synonyms
beta-Solamarine3671-38-3(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-Hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolDTXSID601104299(2S,3R,4R,5R,6S)-2-((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-((1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-yl)oxy-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triolRefChem:905997DTXCID501535974(3beta,22beta,25S)-Spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-beta-D-glucopyranosideSOLAMARIN, BETAbeta-SolamarinNSC-94735|A- Solamarine
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Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 238 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 7
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,610
Physicochemical properties
- Melting point
- 275 · 275-277 °C (decomp)(Solv: methanol (67-56-1); acetone (67-64-1))
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- form
- Solid
- pka
- 12 · 12+-.0.70(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
Usesβ-Solamarine is an antibacterial agent[1].
Additional notes
DefinitionChEBI: Beta-Solamarine is a steroid saponin.
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