6beta-Hydroxystigmast-4-en-3-one
PubChem CID
9823926
Structure
Molecular Formula
Synonyms
- 6beta-Hydroxystigmast-4-en-3-one
- 36450-02-9
- (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one
- Stigmast-4-en-6-ol-3-one
Molecular Weight
428.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-10-25
- Modify:2025-01-04
Description
6beta-hydroxystigmast-4-en-3-one is a steroid. It has a role as a metabolite. It derives from a hydride of a stigmastane.
6beta-Hydroxystigmast-4-en-3-one has been reported in Rhinacanthus nasutus, Veronica anagallis, and other organisms with data available.
Chemical Structure Depiction
(6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
IWNCBADONFSAAW-NFVQQQKOSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C29H48O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 6beta-Hydroxystigmast-4-en-3-one
- 36450-02-9
- (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one
- Stigmast-4-en-6-ol-3-one
- 6b-Hydroxystigmast-4-en-3-one
- CHEBI:69321
- 6|A-Hydroxystigmast-4-en-3-one
- DTXSID401307514
- Stigmast-4-ene-6.beta.-ol-3-one
- 6I(2)-Hydroxystigmast-4-en-3-one
- AKOS040761207
- FS-9809
- Q27137663
- (1R,3aS,3bS,5R,9aR,9bS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
- (24R)-6-Hydroxystigmast-4-en-3-one; 6-Hydroxy-4-stigmasten-3-one; 6-Hydroxysitostenone; 6-Hydroxystigmast-4-en-3-one
- (6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
428.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
428.365430770 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
428.365430770 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
37.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
708
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=IWNCBADONFSAAW-NFVQQQKOSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/6β-Hydroxystigmast-4-en-3-onehttps://commonchemistry.cas.org/detail?cas_rn=36450-02-9
- EPA DSSTox6β-Hydroxystigmast-4-en-3-onehttps://comptox.epa.gov/dashboard/DTXSID401307514
- ChEBI6beta-hydroxystigmast-4-en-3-onehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69321
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/6beta-Hydroxystigmast-4-en-3-onehttps://www.wikidata.org/wiki/Q27137663LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- SpectraBase6-BETA-HYDROXY-STIGMAST-4-EN-3-ONEhttps://spectrabase.com/spectrum/IrA8E8hwnKd6-BETA-HYDROXY-STIGMAST-4-EN-3-ONE;REFERENCE-13https://spectrabase.com/spectrum/BMPqE02QQ47(6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-onehttps://spectrabase.com/spectrum/1wj6Y2I2KyY6beta-Hydroxystigmast-4-en-3-onehttps://spectrabase.com/spectrum/2BbKdasefqc
- Springer Nature
- Wikidata6beta-hydroxystigmast-4-en-3-onehttps://www.wikidata.org/wiki/Q27137663
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 396357873https://pubchem.ncbi.nlm.nih.gov/substance/396357873
CONTENTS