N-{7-benzyl-2-hydroxy-4-methyl-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),9,12,14-tetraene-4-carboxamide; methanesulfonic acid

• ChemBase ID: 105320
• Molecular Formular: C34H41N5O8S
• Molecular Mass: 679.78304
• Monoisotopic Mass: 679.2675843
• SMILES: CN1CC(CC2C1Cc1c[nH]c3cccc2c13)C(=O)NC1(C)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1CC(CC2C1Cc1c[nH]c3c1c2ccc3)C(=O)NC1(C)OC2(N(C1=O)C(Cc1ccccc1)C(=O)N1C2CCC1)O
• InChI: InChI=1S/C33H37N5O5.CH4O3S/c1-32(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;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)
• InChIKey: ADYPXRFPBQGGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{7-benzyl-2-hydroxy-4-methyl-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),9,12,14-tetraene-4-carboxamide; methanesulfonic acid
• IUPAC Traditional name: N-{7-benzyl-2-hydroxy-4-methyl-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),9,12,14-tetraene-4-carboxamide mesylate
• Synonyms: DIHYDROERGOTAMINE METHANESULFONATE SALT

Database IDs

• CAS Number: 11032-41-0
• PubChem SID: 162092824
• PubChem CID: 517557

CALCULATED PROPERTIES

• Acid pKa: 9.712761
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07567159
• LogD (pH = 7.4): 1.835023
• Log P: 2.7116222
• Molar Refractivity: 159.3948 cm^3
• Polarizability: 62.858227 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KE8775000

DETAILS

MP Biomedicals - 02159772

Methanesulfonate Salt
A 5-HT antagonist.