ERGOCORNINE MALEATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H39N5O5.C4H4O4
Molecular Weight	677.744
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OC(=O)\C=C/C(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=FZRTUCBIWXGZGU-TUILHWQOSA-N

InChI=1S/C31H39N5O5.C4H4O4/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;5-3(6)1-2-4(7)8/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,23-,24+,26+,30-,31+;/m1./s1

HIDE SMILES / InChI

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

Molecular Formula	C4H4O4
Molecular Weight	116.0722
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:30:29 GMT 2023` Edited by `admin` on `Sat Dec 16 08:30:29 GMT 2023`
Record UNII	JCZ353U75B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOCORNINE MALEATE

Common Name

English

ERGOCORNINE HYDROGEN MALEATE

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

57432-60-7

Created by admin on Sat Dec 16 08:30:29 GMT 2023 , Edited by admin on Sat Dec 16 08:30:29 GMT 2023

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FDA UNII

JCZ353U75B

Created by admin on Sat Dec 16 08:30:29 GMT 2023 , Edited by admin on Sat Dec 16 08:30:29 GMT 2023

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PUBCHEM

20839603

Created by admin on Sat Dec 16 08:30:29 GMT 2023 , Edited by admin on Sat Dec 16 08:30:29 GMT 2023

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