(5R,9R,13R,17R)-5,9-dimethyl-15-(3-nitrophenyl)-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: 193818
• Molecular Formular: C30H36N2O6
• Molecular Mass: 520.61664
• Monoisotopic Mass: 520.25733688
• 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([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1N(c2cccc(c2)[N+](=O)[O-])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/C30H36N2O6/c1-16(2)20-15-30-12-9-21-28(3,10-6-11-29(21,4)27(35)36)22(30)14-19(20)23-24(30)26(34)31(25(23)33)17-7-5-8-18(13-17)32(37)38/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)/t19?,21?,22?,23-,24+,28+,29-,30?/m1/s1
• InChIKey: BHKWBTATPFLOTL-POFYSIHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13R,17R)-5,9-dimethyl-15-(3-nitrophenyl)-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-nitrophenyl)-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: 164249728
• PubChem CID: 16398187

CALCULATED PROPERTIES

• Acid pKa: 4.140829
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7787545
• LogD (pH = 7.4): 2.080765
• Log P: 5.153604
• Molar Refractivity: 140.8089 cm^3
• Polarizability: 54.31393 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds