L-786392

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H38N5O7S.Cl
Molecular Weight	660.181
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[Cl-].[H][C@]12[C@@H](C)C(CN3C4=C5C(=CC=C(CC[N+]67CC[N+](CC(N)=O)(CC6)CC7)C5=CC=C4)S3(=O)=O)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C([O-])=O

InChI

InChIKey=BRFWKOFAMCKDLC-OZBXVNDPSA-N

InChI=1S/C31H37N5O7S.ClH/c1-18-22(29(31(40)41)34-28(18)26(19(2)37)30(34)39)16-33-23-5-3-4-21-20(6-7-24(27(21)23)44(33,42)43)8-9-35-10-13-36(14-11-35,15-12-35)17-25(32)38;/h3-7,18-19,26,28,37H,8-17H2,1-2H3,(H-2,32,38,40,41);1H/t18-,19+,26+,28+,35?,36?;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C31H37N5O7S
Molecular Weight	623.72
Charge	0
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	ClH
Molecular Weight	36.461
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 15:48:22 GMT 2023` Edited by `admin` on `Fri Dec 15 15:48:22 GMT 2023`
Record UNII	BH33MUX75N
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

L-786392

Code

English

1,4-DIAZONIABICYCLO(2.2.2)OCTANE, 1-(2-AMINO-2-OXOETHYL)-4-(2-(2-(((4S,5R,6S)-2-CARBOXY-6-((1R)-1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)METHYL)-1,1-DIOXIDO-2H-NAPHTH(1,8-CD)ISOTHIAZOL-6-YL)ETHYL)-, INNER SALT, CHLORIDE

Systematic Name

English

Code System Code Type Description

CAS

198472-47-8

Created by admin on Fri Dec 15 15:48:22 GMT 2023 , Edited by admin on Fri Dec 15 15:48:22 GMT 2023

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EPA CompTox

DTXSID6057904

Created by admin on Fri Dec 15 15:48:22 GMT 2023 , Edited by admin on Fri Dec 15 15:48:22 GMT 2023

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PUBCHEM

9831086

Created by admin on Fri Dec 15 15:48:22 GMT 2023 , Edited by admin on Fri Dec 15 15:48:22 GMT 2023

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FDA UNII

BH33MUX75N

Created by admin on Fri Dec 15 15:48:22 GMT 2023 , Edited by admin on Fri Dec 15 15:48:22 GMT 2023

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