ERGOCRISTINE ESYLATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C35H39N5O5.C2H6O3S
Molecular Weight	719.847
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

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=CC=CC(=C78)C6=C5)(O[C@@]24O)C(C)C

InChI

InChIKey=FSRDHGUTFOMBLO-GRMMLOPMSA-N

InChI=1S/C35H39N5O5.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/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41);2H2,1H3,(H,3,4,5)/t23-,27-,28+,29+,34-,35+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	C35H39N5O5
Molecular Weight	609.7147
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
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 10:09:21 GMT 2023` Edited by `admin` on `Sat Dec 16 10:09:21 GMT 2023`
Record UNII	B5X463T5YM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOCRISTINE ESYLATE

Common Name

English

ERGOCRISTINE MONOETHANESULFONATE (SALT)

Common Name

English

ERGOCRISTINE ETHANESULFONATE

Common Name

English

ERGOCRISTINE ETHANESULFONATE [MI]

Common Name

English

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

Common Name

English

Classification Tree Code System Code

DEA NO.

8612