.ALPHA.-ERGOCRYPTINE PHOSPHATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H41N5O5.H3O4P
Molecular Weight	673.6936
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of .ALPHA.-ERGOCRYPTINE PHOSPHATE

Structure Search

SMILES

OP(O)(O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC(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=PFQLMECPCIPLLO-DRHOTACKSA-N

InChI=1S/C32H41N5O5.H3O4P/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)/t20-,24-,25+,26+,31-,32+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C32H41N5O5
Molecular Weight	575.6984
Charge	0
Count

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

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:09:41 GMT 2023` Edited by `admin` on `Sat Dec 16 08:09:41 GMT 2023`
Record UNII	OWA753099R
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

.ALPHA.-ERGOCRYPTINE PHOSPHATE

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

OWA753099R