DIHYDRO-.ALPHA.-ERGOCRYPTINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C32H43N5O5
Molecular Weight	577.7143
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DIHYDRO-.ALPHA.-ERGOCRYPTINE

Structure Search

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N3C(=O)[C@](NC(=O)[C@H]4CN(C)[C@]5([H])CC6=CNC7=C6C(=CC=C7)[C@@]5([H])C4)(O[C@@]23O)C(C)C

InChI

InChIKey=PBUNVLRHZGSROC-VTIMJTGVSA-N

InChI=1S/C32H43N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20-,22-,24-,25+,26+,31-,32+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C32H43N5O5
Molecular Weight	577.7143
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 15:28:24 UTC 2023` Edited by `admin` on `Fri Dec 15 15:28:24 UTC 2023`
Record UNII	202229IR8Y
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIHYDRO-.ALPHA.-ERGOCRYPTINE

Common Name

English

12'-HYDROXY-2'-(1-METHYLETHYL)-5'.ALPHA.-(2-METHYLPROPYL)-9,10.ALPHA.-DIHYDROERGOTAMAN-3',6',18-TRIONE

Common Name

English

ERGOTAMAN-3',6',18-TRIONE, 9,10-DIHYDRO-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(2-METHYLPROPYL)-, (5'.ALPHA.,10.ALPHA.)-

Common Name

English

9,10-DIHYDROERGOCRYPTINE

Common Name

English

DIHYDRO-ALPHA-ERGOCRYPTINE

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C29713