Basic information
- CAS
27127-79-3- Standard SMILES
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
GZVMBXDQUQRICT-RCGIHWJFSA-N- Molecular formula
- C42H66O18
- Average molar mass
- 859 g/mol
- Monoisotopic mass
- 858.42491525
Overview
Thevetin B is a gentiobiosylthevetoside and a trisaccharide derivative. It is functionally related to a digitoxigenin.
Names & identifiers
- Preferred name
- Thevetin B
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- Thevetin
- Molecular formula
- C42H66O18
- Molecular weight
- 858.97
Names & synonyms
Thevetin B27127-79-3H77H03L5LQ3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-oneCHEBI:27511DTXSID3010434163beta-[beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy]-14-hydroxy-5beta-card-20(22)-enolide3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one3beta-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 10
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,570
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cardanolides and derivatives [ST0112]
Physicochemical properties
- Boiling point
- 1008 · 1008.0±65.0 °C(Predicted)
- Density
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- pka
- 12.79 · 12.79±0.70(Predicted)
- form
- Solid
- color
- White to off-white
- InChIKey
- GZVMBXDQUQRICT-SOJOKHHINA-N
- FDA UNII
- 77 H03L5LQ · H77H03L5LQ
Chemistry & industry
Applications
UsesThevetin A is a cardiac glycoside that can lead to intoxication and poisoning.
Suppliers32 total
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
上海永叶生物科技有限公司86-021-61559134 15921386130 · [email protected]
武汉天植生物技术有限公司18607101326 15172504745 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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