ERGOCORNINE MESYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H39N5O5.CH4O3S
Molecular Weight	657.778
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CS(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=CC=CC(=C67)C5=C4)(O[C@@]23O)C(C)C

InChI

InChIKey=JSSWJSBXBKEBMS-JDFJKJGNSA-N

InChI=1S/C31H39N5O5.CH4O3S/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;1-5(2,3)4/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/t19-,23-,24+,26-,30-,31+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

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

Molecular Formula	C31H39N5O5
Molecular Weight	561.6719
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:38:27 GMT 2023` Edited by `admin` on `Sat Dec 16 08:38:27 GMT 2023`
Record UNII	11AJD95BKH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOCORNINE MESYLATE

Common Name

English

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

Common Name

English

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

Common Name

English

ERGOCORNINE, MONOMETHANESULFONATE (SALT)

Common Name

English

ERGOCORNINE METHANESULFONATE

Common Name

English

ERGOCORNINE, METHANESULFONATE (SALT)

Common Name

English

ERGOCORNINE, METHANESULFONATE

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID20944694