N-[2-hydroxy-5,8-dioxo-4,7-bis(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

• ChemBase ID: 105649
• Molecular Formular: C31H39N5O5
• Molecular Mass: 561.67186
• Monoisotopic Mass: 561.29511937
• SMILES: CC(C)C1N2C(=O)C(NC(=O)C3CN(C)C4Cc5c[nH]c6c5c(ccc6)C4=C3)(OC2(O)C2CCCN2C1=O)C(C)C
• Canonical SMILES: O=C(C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)NC1(OC2(N(C1=O)C(C(C)C)C(=O)N1C2CCC1)O)C(C)C
• InChI: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)
• InChIKey: UJYGDMFEEDNVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-5,8-dioxo-4,7-bis(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
• IUPAC Traditional name: N-{2-hydroxy-4,7-diisopropyl-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
• Synonyms: ERGOCORNINE

Database IDs

• CAS Number: 564-36-3
• EC Number: 209-272-7
• PubChem SID: 162093873
• PubChem CID: 3067

CALCULATED PROPERTIES

• Acid pKa: 9.69552
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7889788
• LogD (pH = 7.4): 2.5140896
• Log P: 2.9451122
• Molar Refractivity: 153.4296 cm^3
• Polarizability: 60.46683 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: KE7630000

DETAILS

MP Biomedicals - 02193652

An ergot alkaloid which acts as a dopamine agonist.