ERGOHEPTINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H43N5O5
Molecular Weight	589.725
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@](NC(=O)[C@H]3CN(C)[C@@H]4CC5=CNC6=CC=CC(=C56)C4=C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C

InChI

InChIKey=HKZNHSFLZGICRL-WEYXKJHNSA-N

InChI=1S/C33H43N5O5/c1-18(2)11-12-25-30(40)37-13-7-10-27(37)33(42)38(25)31(41)32(43-33,19(3)4)35-29(39)21-14-23-22-8-6-9-24-28(22)20(16-34-24)15-26(23)36(5)17-21/h6,8-9,14,16,18-19,21,25-27,34,42H,7,10-13,15,17H2,1-5H3,(H,35,39)/t21-,25+,26-,27+,32-,33+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C33H43N5O5
Molecular Weight	589.725
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 19:33:16 GMT 2025` Edited by `admin` on `Tue Apr 01 19:33:16 GMT 2025`
Record UNII	7LCN9Y84AK
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ALKALOID P2, OF ERGOT

Preferred Name

English

ERGOHEPTINE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

7LCN9Y84AK

Created by admin on Tue Apr 01 19:33:16 GMT 2025 , Edited by admin on Tue Apr 01 19:33:16 GMT 2025

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CAS

62818-83-1

Created by admin on Tue Apr 01 19:33:16 GMT 2025 , Edited by admin on Tue Apr 01 19:33:16 GMT 2025

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PUBCHEM

101427402

Created by admin on Tue Apr 01 19:33:16 GMT 2025 , Edited by admin on Tue Apr 01 19:33:16 GMT 2025

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