2'.BETA.-ISOPROPYLERGOPEPTINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H33N5O5
Molecular Weight	519.5921
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2'.BETA.-ISOPROPYLERGOPEPTINE

Structure Search

SMILES

[H][C@@]12CCCN1C(=O)CN3C(=O)[C@](NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=C6C(=CC=C7)C5=C4)(O[C@@]23O)C(C)C

InChI

InChIKey=XLMJRFCCCWFQRE-SJRQCXNHSA-N

InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C28H33N5O5
Molecular Weight	519.5921
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 18:34:59 GMT 2023` Edited by `admin` on `Sat Dec 16 18:34:59 GMT 2023`
Record UNII	13GR36R05G
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2'.BETA.-ISOPROPYLERGOPEPTINE

Common Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

13GR36R05G

Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023

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CAS

59630-30-7

Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023

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PUBCHEM

3084035

Created by admin on Sat Dec 16 18:34:59 GMT 2023 , Edited by admin on Sat Dec 16 18:34:59 GMT 2023

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