CAS 22260-51-1|(+)-BROMOCRIPTINE MESYLATE|10-bromo-N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,...

General Information

Structure

Molecular Formula

C₃₃H₄₄BrN₅O₈S

Molecular Mass

750.70016

Exact Mass

749.20939639

Charge

InChI

InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)

InChIKey

NOJMTMIRQRDZMT-UHFFFAOYSA-N

Canonic Smiles

CS(=O)(=O)O.CC(CC1C(=O)N2CCCC2C2(N1C(=O)C(O2)(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C

Isomeric Smiles

CC(C)CC1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c(Br)[nH]c6c5c(ccc6)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C.CS(=O)(=O)O

Calculated Properties

JChem

Acid pKa

9.677615

H Acceptors

H Donor

LogD (pH = 5.5)

2.6492515

LogD (pH = 7.4)

3.8034801

Log P

3.8871677

Molar Refractivity

165.5124

Polarizability

65.108116

Polar Surface Area

118.21

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(+)-BROMOCRIPTINE MESYLATE2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methyl-propyl)ergotaman-3',6',18-trione methanesulfonate

IUPAC name

10-bromo-N-[2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid

IUPAC Traditional name

10-bromo-N-[2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.0^{2,6}]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide mesylate

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID

Registration numbers

Properties