CO-122739

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H35O5S2.Na
Molecular Weight	466.63
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Na+].[H][C@@]12CC[C@H](C(=O)CSS([O-])(=O)=O)[C@@]1(C)CC[C@@]3([H])[C@@]2([H])CC[C@@]4([H])C[C@](C)(O)CC[C@]34C

InChI

InChIKey=GEUAPBGNNDAYOF-XCSLDGFESA-M

InChI=1S/C22H36O5S2.Na/c1-20(24)10-11-21(2)14(12-20)4-5-15-16-6-7-18(19(23)13-28-29(25,26)27)22(16,3)9-8-17(15)21;/h14-18,24H,4-13H2,1-3H3,(H,25,26,27);/q;+1/p-1/t14-,15-,16-,17-,18+,20+,21-,22-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	Na
Molecular Weight	22.9898
Charge	1
Count

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

Molecular Formula	C22H35O5S2
Molecular Weight	443.64
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:23:15 GMT 2023` Edited by `admin` on `Sat Dec 16 09:23:15 GMT 2023`
Record UNII	0YTX3C643G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CO-122739

Common Name

English

PREGNAN-20-ONE, 3-HYDROXY-3-METHYL-21-(SULFOTHIO)-, MONOSODIUM SALT, (3.ALPHA.,5.ALPHA.)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

72941726

Created by admin on Sat Dec 16 09:23:15 GMT 2023 , Edited by admin on Sat Dec 16 09:23:15 GMT 2023

PRIMARY

CAS

171493-96-2

Created by admin on Sat Dec 16 09:23:15 GMT 2023 , Edited by admin on Sat Dec 16 09:23:15 GMT 2023

PRIMARY

FDA UNII

0YTX3C643G

Created by admin on Sat Dec 16 09:23:15 GMT 2023 , Edited by admin on Sat Dec 16 09:23:15 GMT 2023

PRIMARY

Related Record Type Details


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CO-122739 FREE ACID

ACTIVE MOIETY