ERGOCLAVININE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H37N5O5
Molecular Weight	547.6453
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC(C)C[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=NESVMZOPWPCFAU-YTVPIDCWSA-N

InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23-,24-,29+,30-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C30H37N5O5
Molecular Weight	547.6453
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 23:13:52 GMT 2025` Edited by `admin` on `Mon Mar 31 23:13:52 GMT 2025`
Record UNII	2CM22YRC6B
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

.ALPHA.-ERGOSININE

Preferred Name

English

ERGOCLAVININE

Common Name

English

(5'.ALPHA.,8.ALPHA.)-12'-HYDROXY-2'-METHYL-5'-(2-METHYLPROPYL)ERGOTAMAN-3',6',18-TRIONE

Systematic Name

English

ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-METHYL-5'-(2-METHYLPROPYL)-, (5'.ALPHA.,8.ALPHA.)-

Systematic Name

English

ERGOSININE

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID40276363

Created by admin on Mon Mar 31 23:13:52 GMT 2025 , Edited by admin on Mon Mar 31 23:13:52 GMT 2025

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CAS

596-88-3

Created by admin on Mon Mar 31 23:13:52 GMT 2025 , Edited by admin on Mon Mar 31 23:13:52 GMT 2025

PRIMARY

FDA UNII

2CM22YRC6B

Created by admin on Mon Mar 31 23:13:52 GMT 2025 , Edited by admin on Mon Mar 31 23:13:52 GMT 2025

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PUBCHEM

10030389

Created by admin on Mon Mar 31 23:13:52 GMT 2025 , Edited by admin on Mon Mar 31 23:13:52 GMT 2025

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