(4R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid

• ChemBase ID: 313087
• Molecular Formular: C33H44BrN5O8S
• Molecular Mass: 750.70016
• Monoisotopic Mass: 749.20939639
• SMILES: N12[C@]([C@H]3N(C(=O)[C@@H]2CC(C)C)CCC3)(O[C@](C1=O)(NC(=O)[C@@H]1C=C2c3c4c(CC2N(C1)C)c([nH]c4ccc3)Br)C(C)C)O.S(=O)(=O)(C)O
• Canonical SMILES: CS(=O)(=O)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)C2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C
• 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)/t18-,23?,24+,25+,31-,32+;/m1./s1
• InChIKey: NOJMTMIRQRDZMT-JGYCFGIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-10-bromo-N-[(1S,2S,4R,7S)-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,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid
• IUPAC Traditional name: (4R)-10-bromo-N-[(1S,2S,4R,7S)-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,^7.0^1^2,^1^6]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid
• Synonyms: bromocriptine mesylate

Database IDs

• CAS Number: 22260-51-1

CALCULATED PROPERTIES

• Acid pKa: 9.677615
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6492515
• LogD (pH = 7.4): 3.8034801
• Log P: 3.8871677
• Molar Refractivity: 165.5124 cm^3
• Polarizability: 65.108116 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: mesylate