Basic information
- CAS
5779-62-4- Standard SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
KZJWDPNRJALLNS-BWRKXDIJSA-N- Molecular formula
- C29H50O
- Average molar mass
- 414.7 g/mol
- Monoisotopic mass
- 414.38616621
Overview
stigmast-5-en-3-ol has been reported in Phanera vahlii, Senna polyphylla, and other organisms with data available.
Names & identifiers
- Preferred name
- Stigmast-5-en-3-ol
- IUPAC
- (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- English name
- Sitosterol
- Molecular formula
- C29H50O
- Molecular weight
- 414.71
Names & synonyms
Stigmast-5-en-3-ol5779-62-4(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol24-Ethylcholest-5-en-3beta-olbeta-Sitosterol, 97%orb3141966SCHEMBL3128216DTXSID30859124TN11566NS00123048C0254733beta-Sitosterol
Database identifiers
- CAS
5779-62-4- PubChem CID
- 22012
- DTXSID
DTXSID30859124- Nikkaji
- J437.644G
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 634
Physicochemical properties
- Boiling point
- 501.947 · 501.947±19.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.977 · 0.977±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 15.031 · 15.031±0.70(predicted)
- LogP
- 10.482 · 10.482 (est)
- FDA UNII
- 347 WMO6M4 · S347WMO6M4
Chemistry & industry
Suppliers5 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
湖北鸿运隆生物科技有限公司13554337556 13554337556 · [email protected]
湖南汇百益新材料有限公司0745-2866551 19976851779 · [email protected]
美特（湖北）新材料有限责任公司13517221830; 13517221830 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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