CALCIUM .BETA.-SITOSTERYL SULFATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C29H49O4S.Ca
Molecular Weight	1027.602
Optical Activity	UNSPECIFIED
Defined Stereocenters	18 / 18
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of CALCIUM .BETA.-SITOSTERYL SULFATE

Structure Search

SMILES

[Ca++].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CC[C@@H](CC)C(C)C.[H][C@@]5(CC[C@@]6([H])[C@]7([H])CC=C8C[C@H](CC[C@]8(C)[C@@]7([H])CC[C@]56C)OS([O-])(=O)=O)[C@H](C)CC[C@@H](CC)C(C)C

InChI

InChIKey=YTLHIRCTOCPCQH-WSYSVLTHSA-L

InChI=1S/2C29H50O4S.Ca/c2*1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(33-34(30,31)32)14-16-28(22,5)27(24)15-17-29(25,26)6;/h2*10,19-21,23-27H,7-9,11-18H2,1-6H3,(H,30,31,32);/q;;+2/p-2/t2*20-,21-,23+,24+,25-,26+,27+,28+,29-;/m11./s1

HIDE SMILES / InChI

Molecular Formula	C29H49O4S
Molecular Weight	493.762
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
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 `Sat Dec 16 10:13:50 GMT 2023` Edited by `admin` on `Sat Dec 16 10:13:50 GMT 2023`
Record UNII	9VAJ5Q3BGM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CALCIUM .BETA.-SITOSTERYL SULFATE

Common Name

English

CALCIUM BETA-SITOSTERYL SULFATE [INCI]

Common Name

English

CALCIUM STIGMAST-5-EN-3.BETA.-YL SULFATE

Systematic Name

English

CALCIUM BETA-SITOSTERYL SULFATE

Official Name

English

Code System Code Type Description

FDA UNII

9VAJ5Q3BGM

Created by admin on Sat Dec 16 10:13:50 GMT 2023 , Edited by admin on Sat Dec 16 10:13:50 GMT 2023

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CAS

107964-05-6

Created by admin on Sat Dec 16 10:13:50 GMT 2023 , Edited by admin on Sat Dec 16 10:13:50 GMT 2023

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PUBCHEM

91864475

Created by admin on Sat Dec 16 10:13:50 GMT 2023 , Edited by admin on Sat Dec 16 10:13:50 GMT 2023

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