Stigmasta-7,22-dien-3-ol, acetate, (3beta,5alpha,22E)-
Basic information
- CAS
4651-46-1- Standard SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
VQLULFBGTFJDEB-LSEHKVPYSA-N- Molecular formula
- C31H50O2
- Average molar mass
- 454.7 g/mol
- Monoisotopic mass
- 454.38108083
Overview
alpha-spinasterol acetate has been reported in Trichosanthes ovigera, Trichosanthes cucumeroides, and Baccharoides anthelmintica with data available.
Names & identifiers
- Preferred name
- Stigmasta-7,22-dien-3-ol, acetate, (3beta,5alpha,22E)-
- IUPAC
- [(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- alpha-Spinasterol acetate
- Molecular formula
- C31H50O2
- Molecular weight
- 454.73
Names & synonyms
4651-46-1alpha-Spinasterol acetateSpinasteryl acetateStigmasta-7,22-dien-3-ol, acetate, (3beta,5alpha,22E)-[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateC31H50O2orb1683182DTXSID901345812MFCD00200555TN3391AKOS040761343FS-9900
Show more names
α-Spinasterolacetateα-Spinasterol acetatealpha-SpinsterhoodacetateStigmasta-7,22-dien-3-ol, 3-acetate, (3β,5α,22E)-
CS-0023428Q63395469[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Database identifiers
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 778
Physicochemical properties
- Melting point
- 180 · 180-181 °C
- Boiling point
- 513.6 · 513.6±49.0 °C(Predicted)
- Density
- 0.99 · 0.99±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
Chemistry & industry
Applications
Descriptionalpha-Spinasterol has a significant therapeutic potential to modulate the development and/or progression of diabetic nephropathy.
Usesα-Spinasterol acetate (5α-Stigmasta-7,22-dien-3β-ol, acetate) is a Sesquiterpenoids product that can be isolated from the roots of Trigonostemon chinensis Merr.[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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