ERGOCORNINE PHOSPHATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H39N5O5.H3O4P
Molecular Weight	659.667
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

OP(O)(O)=O.CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=C5C(=CC=C6)C4=C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

InChI

InChIKey=YVCZHSXMHRDXIC-CWNVUFIVSA-N

InChI=1S/C31H39N5O5.H3O4P/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);(H3,1,2,3,4)/t19-,23-,24+,26+,30-,31+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	H3O4P
Molecular Weight	97.9952
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 `Mon Mar 31 22:03:56 GMT 2025` Edited by `admin` on `Mon Mar 31 22:03:56 GMT 2025`
Record UNII	VMA8588AZT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOCORNINE PHOSPHATE

Common Name

English

ERGOCORNINE, PHOSPHATE (SALT)

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

55852-83-0