DIHYDROERGOCORNINE ESILATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H41N5O5.C2H6O3S
Molecular Weight	673.82
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CCS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N3C(=O)[C@](NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=C6C(=CC=C7)[C@@]5([H])C4)(O[C@@]23O)C(C)C

InChI

InChIKey=HKPYQMHYAFQLCT-GSZJWLEYSA-N

InChI=1S/C31H41N5O5.C2H6O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-2-6(3,4)5/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);2H2,1H3,(H,3,4,5)/t19-,21-,23-,24+,26+,30-,31+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C2H6O3S
Molecular Weight	110.132
Charge	0
Count

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

Molecular Formula	C31H41N5O5
Molecular Weight	563.6877
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 06:52:02 GMT 2023` Edited by `admin` on `Sat Dec 16 06:52:02 GMT 2023`
Record UNII	A7BF7LK7LB
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIHYDROERGOCORNINE ESILATE

Common Name

English

ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-12'-HYDROXY-2',5'-BIS(1-METHYLETHYL)-, (5'.ALPHA.,10.ALPHA.)-, MONOETHANESULFONATE (SALT)

Common Name

English

DIHYDROERGOCORNINE ETHANESULFONATE

Common Name

English

DIHYDROERGOCORNINE ESYLATE

Common Name

English

ETHANESULFONIC ACID, COMPD. WITH (5'.ALPHA.,10.ALPHA.)-9,10-DIHYDRO-12'-HYDROXY-2',5'-BIS(1-METHYLETHYL)ERGOTAMAN-3',6',18-TRIONE (1:1)

Common Name

English

Code System Code Type Description

CAS

60745-57-5

Created by admin on Sat Dec 16 06:52:02 GMT 2023 , Edited by admin on Sat Dec 16 06:52:02 GMT 2023

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FDA UNII

A7BF7LK7LB

Created by admin on Sat Dec 16 06:52:02 GMT 2023 , Edited by admin on Sat Dec 16 06:52:02 GMT 2023

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PUBCHEM

71587210

Created by admin on Sat Dec 16 06:52:02 GMT 2023 , Edited by admin on Sat Dec 16 06:52:02 GMT 2023

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EPA CompTox

DTXSID40209570

Created by admin on Sat Dec 16 06:52:02 GMT 2023 , Edited by admin on Sat Dec 16 06:52:02 GMT 2023

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