Basic information
- CAS
36450-01-8- Standard SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
FFKIQLXJMQUBQZ-IRLJAPRMSA-N- Molecular formula
- C29H46O2
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.34978071
Overview
(1R,3aS,3bS,5R,9aR,9bS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one has been reported in Rhinacanthus nasutus, Magnolia compressa, and other organisms with data available.
Names & identifiers
- Preferred name
- 6-Hydroxystigmasta-4,22-dien-3-one
- IUPAC
- (6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
- English name
- 6-HydroxystigMasta-4,22-dien-3-one
- Molecular formula
- C29H46O2
- Molecular weight
- 426.68
Names & synonyms
6-Hydroxystigmasta-4,22-dien-3-one(6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one(6R,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-oneRefChem:10485736450-01-86|A-Hydroxystigmasta-4,22-dien-3-oneorb1941512orb1991765SCHEMBL26324176DTXSID301304898HY-N7180AKOS040734992
Show more names
22-dien-3-one6-Hydroxystigmasta-4(20R)-6b-Hydroxystigmasta-4,22-dien-3-oneStigmasta-4,22-dien-3-one, 6-hydroxy-, (6β,22E)-
FS-98086|?-Hydroxystigmasta-4,22-dien-3-oneStigmasta-4,22-dien-6.beta.-ol-3-oneStigmasta-4,22-dien-6I(2)-ol-3-oneCS-0103807T83259(22E)-6beta-Hydroxystigmasta-4,22-dien-3-oneT124943
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 748
Physicochemical properties
- Melting point
- 175 · 175-176 °C
- Boiling point
- 536.977 · 536.977±29.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.029 · 1.029±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 14.036 · 14.036±0.70(predicted)
Chemistry & industry
Applications
Description6β-Hydroxystigmasta-4,22-dien-3-one exhibits in vitro antibacterial activity. 6β-Hydroxystigmasta-4,22-dien-3-one shows antioxidant activity, the value of IC50 toward DPPH is 233.4 ± 0.28 uM.
Uses6β-Hydroxystigmasta-4,22-dien-3-one is a steroid that can be isolated from Hedychium coronarium[1].
Suppliers9 total
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Related reactions
0 records
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Compound notes
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