ERGOVALININE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H35N5O5
Molecular Weight	533.6187
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CCCN1C(=O)[C@H](C(C)C)N3C(=O)[C@](C)(NC(=O)[C@@H]4CN(C)[C@]5([H])CC6=CNC7=CC=CC(=C67)C5=C4)O[C@@]23O

InChI

InChIKey=BGHDUTQZGWOQIA-KPUJGURZSA-N

InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21+,22-,24-,28+,29-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H35N5O5
Molecular Weight	533.6187
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 `Sat Dec 16 10:13:48 GMT 2023` Edited by `admin` on `Sat Dec 16 10:13:48 GMT 2023`
Record UNII	6JU7Y3H4Q2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOVALININE

Common Name

English

ERGOTAMAN-3',6',18-TRIONE, 12'-HYDROXY-2'-METHYL-5'-(1-METHYLETHYL)-, (5'.ALPHA.,8.ALPHA.)-

Systematic Name

English

(5'.ALPHA.,8.ALPHA.)-12'-HYDROXY-2'-METHYL-5'-(1-METHYLETHYL)ERGOTAMAN-3',6',18-TRIONE

Systematic Name

English

Code System Code Type Description

CAS

3263-56-7

Created by admin on Sat Dec 16 10:13:48 GMT 2023 , Edited by admin on Sat Dec 16 10:13:48 GMT 2023

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FDA UNII

6JU7Y3H4Q2

Created by admin on Sat Dec 16 10:13:48 GMT 2023 , Edited by admin on Sat Dec 16 10:13:48 GMT 2023

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EPA CompTox

DTXSID60186314

Created by admin on Sat Dec 16 10:13:48 GMT 2023 , Edited by admin on Sat Dec 16 10:13:48 GMT 2023

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PUBCHEM

20841588

Created by admin on Sat Dec 16 10:13:48 GMT 2023 , Edited by admin on Sat Dec 16 10:13:48 GMT 2023

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