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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Ergoloid-mesylates, Ergoloid_mesylate, Chebi:181460, Nicotinebi-l-(+)-tartrate, 12'-hydroxy-2'-isopropyl-3',6',18-trioxo-5'-tert-pentyl-9,10-dihydroergotaman #, N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-g]quinoline-9-carboxamide

Molecular Formula

C₃₃H₄₅N₅O₅

Molecular Weight

591.7 g/mol

InChI Key

YLXBZBPHTNJZQE-UHFFFAOYSA-N

1 2D Structure

Dihydroergotoxine Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

2.1.2 InChI

InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)

2.1.3 InChI Key

YLXBZBPHTNJZQE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ergoloid-mesylates

2. Ergoloid_mesylate

3. Chebi:181460

4. Nicotinebi-l-(+)-tartrate

5. 12'-hydroxy-2'-isopropyl-3',6',18-trioxo-5'-tert-pentyl-9,10-dihydroergotaman #

6. N-[2-hydroxy-7-(2-methylbutan-2-yl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9,10,10a-hexahydro-4h-indolo[4,3-g]quinoline-9-carboxamide

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₄₅N₅O₅
Molecular Weight	591.7 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	591.34206955 g/mol
Monoisotopic Mass	591.34206955 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	1180
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1