(5R,9R,13R,17R)-5,9-dimethyl-15-(3-methylphenyl)-14,16-dioxo-19-(propan-2-yl)-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid

• ChemBase ID: 193565
• Molecular Formular: C31H39NO4
• Molecular Mass: 489.64566
• Monoisotopic Mass: 489.28790873
• SMILES: N1(C(=O)[C@H]2C34C([C@@]5(C([C@](C(=O)O)(CCC5)C)CC4)C)CC([C@H]2C1=O)C(=C3)C(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2[C@@H](C1=O)C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C31H39NO4/c1-17(2)21-16-31-13-10-22-29(4,11-7-12-30(22,5)28(35)36)23(31)15-20(21)24-25(31)27(34)32(26(24)33)19-9-6-8-18(3)14-19/h6,8-9,14,16-17,20,22-25H,7,10-13,15H2,1-5H3,(H,35,36)/t20?,22?,23?,24-,25+,29+,30-,31?/m1/s1
• InChIKey: MRRXYEYSIFOGFP-WVRKIMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13R,17R)-5,9-dimethyl-15-(3-methylphenyl)-14,16-dioxo-19-(propan-2-yl)-15-azapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid
• IUPAC Traditional name: (5R,9R,13R,17R)-19-isopropyl-5,9-dimethyl-15-(3-methylphenyl)-14,16-dioxo-15-azapentacyclo[10.5.2.0^1,^1^0.0^4,^9.0^1^3,^1^7]nonadec-18-ene-5-carboxylic acid

Database IDs

• PubChem SID: 164249475
• PubChem CID: 16398138

CALCULATED PROPERTIES

• Acid pKa: 4.1650944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.375254
• LogD (pH = 7.4): 2.6701324
• Log P: 5.7270412
• Molar Refractivity: 138.5254 cm^3
• Polarizability: 54.179733 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds