(1S,3E)-3-((2E)-2-((1R,3AS,7AR)-1-((1R)-5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,2-DIOL

Details

Stereochemistry	EPIMERIC
Molecular Formula	C27H44O3
Molecular Weight	416.6365
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 6
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of (1S,3E)-3-((2E)-2-((1R,3AS,7AR)-1-((1R)-5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,2-DIOL

Structure Search

SMILES

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C(O)[C@@H](O)CCC3=C

InChI

InChIKey=XJPACCVLRWWBGH-OZTNJLGDSA-N

InChI=1S/C27H44O3/c1-18-10-15-24(28)25(29)21(18)12-11-20-9-7-17-27(5)22(13-14-23(20)27)19(2)8-6-16-26(3,4)30/h11-12,19,22-25,28-30H,1,6-10,13-17H2,2-5H3/b20-11+,21-12+/t19-,22-,23+,24+,25?,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C27H44O3
Molecular Weight	416.6365
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	5 / 6
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 05:30:31 GMT 2025` Edited by `admin` on `Wed Apr 02 05:30:31 GMT 2025`
Record UNII	TT2TL277L3
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

(1S,3E)-3-((2E)-2-((1R,3AS,7AR)-1-((1R)-5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,2-DIOL

Systematic Name

English

4,25-(OH)2D3

Preferred Name

English

Code System Code Type Description

FDA UNII

TT2TL277L3

Created by admin on Wed Apr 02 05:30:31 GMT 2025 , Edited by admin on Wed Apr 02 05:30:31 GMT 2025

PRIMARY

PUBCHEM

165412022

Created by admin on Wed Apr 02 05:30:31 GMT 2025 , Edited by admin on Wed Apr 02 05:30:31 GMT 2025

PRIMARY

Related Record Type Details


					1C6V77QF41

Cholecalciferol

PARENT -> METABOLITE

Amount: