1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(Z)-but-2-enedioic acid;N-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

2.1.2 InChI

InChI=1S/C19H23N3O2.C4H4O4/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13;5-3(6)1-2-4(7)8/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24);1-2H,(H,5,6)(H,7,8)/b;2-1-

2.1.3 InChI Key

YREISLCRUMOYAY-BTJKTKAUSA-N

2.1.4 Canonical SMILES

CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)O)C(=O)O

2.1.5 Isomeric SMILES

CC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C\C(=O)O)\C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Metriclavin

2. Ergometrin Maleate

3. D-ergonovine Maleate

4. Ergometrine Acid Maleate

5. Oxytocic

6. Ergot

7. Ergonovine, Maleate (1:1) (salt)

8. Ergonovine Maleate Salt

9. Nsc93752

10. Wln: T C6656 1a P Gn Lm Cutt & & J Evmy1 & 1q G1 & Ov1u1vo

11. (z)-but-2-enedioic Acid;n-(1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide

12. Ergoline-8-.beta.-carboxamide,10-didehydro-n-((s)-2-hydroxy-1-methylethyl)-6-methyl-, Maleate (1:1) (salt)

13. Ergoline-8-carboxamide,10-didehydro-n-(2-hydroxy-1-methylethyl)-6-methyl-, [8.beta.(s)]-, (z)-2-butenedioate (1:1) (salt)

14. Ergoline-8.beta.-carboxamide,10-didehydro-n-((s)-2-hydroxy-1-methylethyl)-6-methyl-, Maleate (1:1) (salt)

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇N₃O₆
Molecular Weight	441.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	441.18998559 g/mol
Monoisotopic Mass	441.18998559 g/mol
Topological Polar Surface Area	143 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	654
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Ergonovine Maleate

Ergonovine Maleate

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