DIHYDROERGOCRISTINE ESYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H41N5O5.C2H6O3S
Molecular Weight	721.863
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DIHYDROERGOCRISTINE ESYLATE

Structure Search

SMILES

CCS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](NC(=O)[C@H]5CN(C)[C@]6([H])CC7=CNC8=C7C(=CC=C8)[C@@]6([H])C5)(O[C@@]24O)C(C)C

InChI

InChIKey=YDANHMOFLZTOLJ-SPZWACKZSA-N

InChI=1S/C35H41N5O5.C2H6O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-2-6(3,4)5/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);2H2,1H3,(H,3,4,5)/t23-,25-,27-,28+,29+,34-,35+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C35H41N5O5
Molecular Weight	611.7305
Charge	0
Count

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

Molecular Formula	C2H6O3S
Molecular Weight	110.132
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 06:59:53 GMT 2023` Edited by `admin` on `Sat Dec 16 06:59:53 GMT 2023`
Record UNII	QU259VS03Q
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DIHYDROERGOCRISTINE ESYLATE

Common Name

English

DIHYDROERGOCRISTINE ESILATE

Common Name

English

ERGOCRISTINE, DIHYDRO-, ETHANESULFONATE

Common Name

English

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

Common Name

English

DIHYDROERGOCRISTINE ETHANESULFONATE

Common Name

English

ETHANESULFONIC ACID, COMPD. WITH (5'.ALPHA.,10.ALPHA.)-9,10-DIHYDRO-12'-HYDROXY-2'-(1-METHYLETHYL)-5'-(PHENYLMETHYL)ERGOTAMAN-3',6',18-TRIONE (1:1)

Common Name

English

Code System Code Type Description

FDA UNII

QU259VS03Q

Created by admin on Sat Dec 16 06:59:53 GMT 2023 , Edited by admin on Sat Dec 16 06:59:53 GMT 2023

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EPA CompTox

DTXSID70209568

Created by admin on Sat Dec 16 06:59:53 GMT 2023 , Edited by admin on Sat Dec 16 06:59:53 GMT 2023

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CAS

60745-55-3

Created by admin on Sat Dec 16 06:59:53 GMT 2023 , Edited by admin on Sat Dec 16 06:59:53 GMT 2023

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PUBCHEM

12940534

Created by admin on Sat Dec 16 06:59:53 GMT 2023 , Edited by admin on Sat Dec 16 06:59:53 GMT 2023

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