(10S,14R)-7-(4-acetamido-3-methylbutyl)-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,19-tetraen-17-yl acetate

• ChemBase ID: 181139
• Molecular Formular: C31H45N3O3
• Molecular Mass: 507.7073
• Monoisotopic Mass: 507.34609232
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)Cc2c1c(c(nn2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CC(CCc1nnc2c(c1C)[C@@]1(C)CCC3C(C1C2)CC=C1[C@]3(C)CCC(C1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C31H45N3O3/c1-18(17-32-20(3)35)7-10-27-19(2)29-28(34-33-27)16-26-24-9-8-22-15-23(37-21(4)36)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18,23-26H,7,9-17H2,1-6H3,(H,32,35)/t18?,23?,24?,25?,26?,30-,31-/m0/s1
• InChIKey: MNWSPEJGVNYUQL-LDMQZEDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,14R)-7-(4-acetamido-3-methylbutyl)-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7,19-tetraen-17-yl acetate
• IUPAC Traditional name: (10S,14R)-7-(4-acetamido-3-methylbutyl)-8,10,14-trimethyl-5,6-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicosa-4(9),5,7,19-tetraen-17-yl acetate

Database IDs

• PubChem SID: 164237049
• PubChem CID: 16395137

CALCULATED PROPERTIES

• Acid pKa: 15.628068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.756896
• LogD (pH = 7.4): 3.7791085
• Log P: 3.7793992
• Molar Refractivity: 147.2972 cm^3
• Polarizability: 56.770935 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds