INECALCITOL

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H40O3
Molecular Weight	400.594
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of INECALCITOL

Structure Search

SMILES

[H][C@@]1(CC[C@]2([H])\C(CCC[C@]12C)=C\C=C3C[C@@H](O)C[C@H](O)C3)[C@H](C)CC#CC(C)(C)O

InChI

InChIKey=HHGRMHMXKPQNGF-WNSNRMDMSA-N

InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24-,26-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H40O3
Molecular Weight	400.594
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 17:37:18 UTC 2023` Edited by `admin` on `Sat Dec 16 17:37:18 UTC 2023`
Record UNII	05FZV98342
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

INECALCITOL

Official Name

English

9,10-SECO-14BH-19-NORCHOLESTA-5(Z),7(E)-DIEN-1(R),3(R),25-TRIOL-23-YNE

Common Name

English

(7E)-19-NOR-9,10-SECO-14.BETA.-CHOLESTA-5,7-DIEN-23-YNE-1.ALPHA.,3.BETA.,25-TRIOL

Common Name

English

TX-522

Code

English

inecalcitol [INN]

Common Name

English

1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AR,7AR)-OCTAHYDRO-1-((1R)-5-HYDROXY-1,5-DIMETHYL-3-HEXYN-1-YL)-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-, (1R,3R)-

Systematic Name

English

Classification Tree Code System Code

FDA ORPHAN DRUG

479715

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

NCI_THESAURUS

C39713

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

FDA ORPHAN DRUG

432914

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

EU-Orphan Drug

EU/3/15/1523

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

Code System Code Type Description

ChEMBL

CHEMBL2105107

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

CAS

163217-09-2

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

INN

8282

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

PUBCHEM

6915835

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

FDA UNII

05FZV98342

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

EVMPD

SUB33672

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

MESH

C409043

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

EPA CompTox

DTXSID60870084

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

NCI_THESAURUS

C83818

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

DRUG BANK

DB04796

Created by admin on Sat Dec 16 17:37:18 UTC 2023 , Edited by admin on Sat Dec 16 17:37:18 UTC 2023

PRIMARY

Related Record Type Details


					UD6C4246PU

VITAMIN D3 RECEPTOR

TARGET -> AGONIST

Amount:

Related Record Type Details


					05FZV98342

ACTIVE MOIETY

Amount: