CHOLEST-5-ENE, 3-CHLORO-, (3.BETA.)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 39EHZ05V39
EPA CompTox DTXSID90883602

Structure

InChI Key OTVRYZXVVMZHHW-UHFFFAOYSA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H45Cl1
Molecular Weight 404.32
AlogP 8.64
Number of Rotational Bond 5.0
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 910-31-6
NORMAN SUSDAT
FDA SRS 39EHZ05V39
PubChem 458088
ChemSpider 21427803.0
CONTENTS