.BETA.-ERGOCRYPTINE PHOSPHATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H41N5O5.H3O4P
Molecular Weight	673.6936
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of .BETA.-ERGOCRYPTINE PHOSPHATE

Structure Search

SMILES

OP(O)(O)=O.CC[C@H](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=MZYGNRLYCKVHGZ-BVDBMUKSSA-N

InChI=1S/C32H41N5O5.H3O4P/c1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h7,9-10,13,15,17-18,20,24-25,27,33,41H,6,8,11-12,14,16H2,1-5H3,(H,34,38);(H3,1,2,3,4)/t18-,20+,24+,25-,27-,31+,32-;/m0./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	C32H41N5O5
Molecular Weight	575.6984
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 `Mon Mar 31 21:59:06 GMT 2025` Edited by `admin` on `Mon Mar 31 21:59:06 GMT 2025`
Record UNII	61KMR73K97
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

.BETA.-ERGOCRYPTINE PHOSPHATE

Common Name

English

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

Preferred Name

English

Code System Code Type Description

FDA UNII

61KMR73K97

Created by admin on Mon Mar 31 21:59:06 GMT 2025 , Edited by admin on Mon Mar 31 21:59:06 GMT 2025

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PUBCHEM

86278302

Created by admin on Mon Mar 31 21:59:06 GMT 2025 , Edited by admin on Mon Mar 31 21:59:06 GMT 2025

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CAS

328236-49-3

Created by admin on Mon Mar 31 21:59:06 GMT 2025 , Edited by admin on Mon Mar 31 21:59:06 GMT 2025

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