DOMITROBAN CALCIUM DIHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C20H26NO4S.Ca.4H2O
Molecular Weight	865.119
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure of DOMITROBAN CALCIUM DIHYDRATE

Structure Search

SMILES

O.O.O.O.[Ca++].[O-]C(=O)CCC\C=C/C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)C3=CC=CC=C3.[O-]C(=O)CCC\C=C/C[C@H]4[C@@H]5CC[C@@H](C5)[C@@H]4NS(=O)(=O)C6=CC=CC=C6

InChI

InChIKey=JAXFKSJFRIXGQJ-DMIDHIQXSA-L

InChI=1S/2C20H27NO4S.Ca.4H2O/c2*22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17;;;;;/h2*1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23);;4*1H2/q;;+2;;;;/p-2/b2*6-1-;;;;;/t2*15-,16+,18+,20+;;;;;/m11...../s1

HIDE SMILES / InChI

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

Molecular Formula	C20H26NO4S
Molecular Weight	376.49
Charge	-1
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	1
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 `Fri Dec 15 16:24:21 UTC 2023` Edited by `admin` on `Fri Dec 15 16:24:21 UTC 2023`
Record UNII	R8LI11624G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DOMITROBAN CALCIUM DIHYDRATE

Common Name

English

5-HEPTENOIC ACID, 7-((1R,2S,3S,4S)-3-((PHENYLSULFONYL)AMINO)BICYCLO(2.2.1)HEPT-2-YL)-, CALCIUM SALT, HYDRATE (2:1:4), (5Z)-(+)-

Systematic Name

English

DOMITROBAN HEMICALCIUM DIHYDRATE

Common Name

English

5-HEPTENOIC ACID, 7-((1R,2S,3S,4S)-3-((PHENYLSULFONYL)AMINO)BICYCLO(2.2.1)HEPT-2-YL)-, CALCIUM SALT, HYDRATE (2:1:4), (5Z)-

Systematic Name

English

Code System Code Type Description

CAS

1304144-59-9

Created by admin on Fri Dec 15 16:24:21 UTC 2023 , Edited by admin on Fri Dec 15 16:24:21 UTC 2023

PRIMARY

CAS

446874-00-6

Created by admin on Fri Dec 15 16:24:21 UTC 2023 , Edited by admin on Fri Dec 15 16:24:21 UTC 2023

NON-SPECIFIC STOICHIOMETRY

PUBCHEM

72942013

Created by admin on Fri Dec 15 16:24:21 UTC 2023 , Edited by admin on Fri Dec 15 16:24:21 UTC 2023

PRIMARY

FDA UNII

R8LI11624G

Created by admin on Fri Dec 15 16:24:21 UTC 2023 , Edited by admin on Fri Dec 15 16:24:21 UTC 2023

PRIMARY

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