(2R,3R)-2,3-Dihydroxysuccinic acid - (5'alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman (1:2)

Basic Information

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CAS Number

379-79-3

Molecular Formula

C70H76N10O16

Molecular Weight

1313.43 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Specific Rotation

D25 -125 to -155° (c = 0.4 in chloroform)

SMILES

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CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O

InChI

InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(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;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21-,25-,26+,27+,32-,33+;1-,2-/m111/s1

InChIKey

CJMJLDQKTOJACI-BGQAIRJTSA-N

LogP

1.8590000000000142

Topological Polar Surface Area

351.48 Å²

Hydrogen Bond Donor/Acceptor

10 / 26

Complexity

1350

Safety Information

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Hazard Class

Class 6.1(b) Class 6.1(b)

Synonyms & References

English

Ergotamine bitartrate
Tox21_111183
Gynergen
CHEMBL2131781
ErgomarSublingual
NSC-41869
Tox21_201705
EINECS 206-835-9
Medihaler ergotamine
Ergate
NCGC00091935-01
Ergotamine tartrate (2:1) (salt)
Ergotamine tartrate, European Pharmacopoeia (EP) Reference Standard
Gotamine tartrate
CAFERGOT COMPONENT ERGOTAMINE TARTRATE
Migretamine
DTXCID605253
Ergotamine, tartrate (1:1) salt
Ergostat
Ergotamine D-tartrate
NSC41869
Ergotamine hemitartrate
Femergin
Rigetamin
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)
Tox21_303182
ERGOTAMINE TARTRATE (USP MONOGRAPH)
Neo-ergotin
component of Cafergot
ERGOTAMINE TARTRATE [USP-RS]
ERGOTAMINE TARTRATE [MI]