15alpha-Hydroxycholestene
PubChem CID
24030612
Structure
Molecular Formula
Synonyms
- 15alpha-hydroxycholestene
- 5alpha-cholest-8(14)-en-3beta,15alpha-diol
- SCHEMBL9464270
- CHEBI:166787
- LMST01010267
Molecular Weight
402.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-02-20
- Modify:2025-01-18
Description
15alpha-Hydroxycholestene is a cholestanoid.
Chemical Structure Depiction
(3S,5S,9R,10S,13R,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-24,28-29H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24+,26+,27-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
KKIKOXDIBFWEEX-MPLKRQCNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C[C@H](CCCC(C)C)[C@H]1C[C@@H](C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C27H46O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- 15alpha-hydroxycholestene
- 5alpha-cholest-8(14)-en-3beta,15alpha-diol
- SCHEMBL9464270
- CHEBI:166787
- LMST01010267
- SMP2_000238
- 3b,15a-dihydroxy-5a-cholest-8(14)-ene
- (3S,5S,9R,10S,13R,15S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
402.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
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
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
402.349780706 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
402.349780706 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
636
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
8
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)
Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
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
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=KKIKOXDIBFWEEX-MPLKRQCNSA-N
- ChEBI15alpha-Hydroxycholestenehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:166787
- Japan Chemical Substance Dictionary (Nikkaji)
- LIPID MAPSLipid Classificationhttps://www.lipidmaps.org/
- Metabolomics Workbench15alpha-hydroxycholestenehttps://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=34550
- Springer Nature
- Wikidata15alpha-Hydroxycholestenehttps://www.wikidata.org/wiki/Q106040880
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388333490https://pubchem.ncbi.nlm.nih.gov/substance/388333490
CONTENTS