ERGOHEXINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H39N5O5
Molecular Weight	561.6719
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)CC[C@@H]1N2C(=O)[C@](C)(NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)O[C@@]2(O)[C@@H]7CCCN7C1=O

InChI

InChIKey=DPOQJZHKSWOGAE-QIOPVHFHSA-N

InChI=1S/C31H39N5O5/c1-17(2)10-11-23-28(38)35-12-6-9-25(35)31(40)36(23)29(39)30(3,41-31)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(4)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,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

Approval Year

Substance Class	Chemical Created by `admin` on `Tue Apr 01 19:52:35 GMT 2025` Edited by `admin` on `Tue Apr 01 19:52:35 GMT 2025`
Record UNII	0SXR8X3V6P
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOHEXINE

Common Name

English

ALKALOID P1, OF ERGOT

Preferred Name

English

ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-METHYL-5'-(3-METHYLBUTYL)-, (5'.ALPHA.)-

Systematic Name

English

Code System Code Type Description

CAS

62818-82-0

Created by admin on Tue Apr 01 19:52:35 GMT 2025 , Edited by admin on Tue Apr 01 19:52:35 GMT 2025

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PUBCHEM

122201291

Created by admin on Tue Apr 01 19:52:35 GMT 2025 , Edited by admin on Tue Apr 01 19:52:35 GMT 2025

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FDA UNII

0SXR8X3V6P

Created by admin on Tue Apr 01 19:52:35 GMT 2025 , Edited by admin on Tue Apr 01 19:52:35 GMT 2025

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