CALCITRIOL MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H44O3.H2O
Molecular Weight	434.6517
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=VMBWEMQRTFKRSU-RFHBVEJWSA-N

InChI=1S/C27H44O3.H2O/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2;/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;1H2/b20-10+,21-11-;/t18-,22-,23-,24+,25+,27-;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C27H44O3
Molecular Weight	416.6365
Charge	0
Count

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

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 18:54:30 UTC 2023` Edited by `admin` on `Fri Dec 15 18:54:30 UTC 2023`
Record UNII	97SK7L66LH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALCITRIOL MONOHYDRATE

Common Name

English

(5Z,7E)-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1.ALPHA.,3.BETA.,25-TRIOL MONOHYDRATE

Common Name

English

Code System Code Type Description

PUBCHEM

71587284

Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023

PRIMARY

CAS

77326-95-5

Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023

PRIMARY

FDA UNII

97SK7L66LH

Created by admin on Fri Dec 15 18:54:30 UTC 2023 , Edited by admin on Fri Dec 15 18:54:30 UTC 2023

PRIMARY

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