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

• ChemBase ID: 193755
• Molecular Formular: C30H37NO4
• Molecular Mass: 475.61908
• Monoisotopic Mass: 475.27225867
• 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)c1ccccc1
• Canonical SMILES: O=C1N(c2ccccc2)C(=O)[C@H]2[C@@H]1C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C30H37NO4/c1-17(2)20-16-30-14-11-21-28(3,12-8-13-29(21,4)27(34)35)22(30)15-19(20)23-24(30)26(33)31(25(23)32)18-9-6-5-7-10-18/h5-7,9-10,16-17,19,21-24H,8,11-15H2,1-4H3,(H,34,35)/t19?,21?,22?,23-,24+,28+,29-,30?/m1/s1
• InChIKey: XFIWQQAILDPLJC-POFYSIHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-15-phenyl-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-14,16-dioxo-15-phenyl-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: 164249665
• PubChem CID: 16398176

CALCULATED PROPERTIES

• Acid pKa: 4.1633964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8602207
• LogD (pH = 7.4): 2.1555865
• Log P: 5.2136197
• Molar Refractivity: 133.4842 cm^3
• Polarizability: 52.415794 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