ERGOTAMINE METHANESULFONATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H35N5O5.CH4O3S
Molecular Weight	677.767
Optical Activity	UNSPECIFIED
Defined Stereocenters	5 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ERGOTAMINE METHANESULFONATE

Structure Search

SMILES

CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@H](CC3=CC=CC=C3)N4C(=O)[C@](C)(NC(=O)C5CN(C)[C@]6([H])CC7=CNC8=CC=CC(=C78)C6=C5)O[C@@]24O

InChI

InChIKey=BTLDVNBXSZELNL-GFSFPVEPSA-N

InChI=1S/C33H35N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21?,25-,26+,27+,32-,33+;/m1./s1

HIDE SMILES / InChI

Molecular Formula	CH4O3S
Molecular Weight	96.106
Charge	0
Count

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

Molecular Formula	C33H35N5O5
Molecular Weight	581.6615
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:59:20 GMT 2023` Edited by `admin` on `Sat Dec 16 10:59:20 GMT 2023`
Record UNII	3M9XB8T9YE
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ERGOTAMINE METHANESULFONATE

Common Name

English

Classification Tree Code System Code

DEA NO.

8676