(5R,9R,13R,17R)-15-(3-carboxyphenyl)-5,9-dimethyl-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: 187850
• Molecular Formular: C31H37NO6
• Molecular Mass: 519.62858
• Monoisotopic Mass: 519.26208791
• 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(C(=O)O)ccc1
• Canonical SMILES: CC(C1=CC23CCC4[C@](C3CC1[C@@H]1[C@H]2C(=O)N(C1=O)c1cccc(c1)C(=O)O)(C)CCC[C@@]4(C)C(=O)O)C
• InChI: InChI=1S/C31H37NO6/c1-16(2)20-15-31-12-9-21-29(3,10-6-11-30(21,4)28(37)38)22(31)14-19(20)23-24(31)26(34)32(25(23)33)18-8-5-7-17(13-18)27(35)36/h5,7-8,13,15-16,19,21-24H,6,9-12,14H2,1-4H3,(H,35,36)(H,37,38)/t19?,21?,22?,23-,24+,29+,30-,31?/m1/s1
• InChIKey: HBJMDWSNDUDODD-LAXZHINISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13R,17R)-15-(3-carboxyphenyl)-5,9-dimethyl-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)-15-(3-carboxyphenyl)-19-isopropyl-5,9-dimethyl-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: 164243760
• PubChem CID: 16396906

CALCULATED PROPERTIES

• Acid pKa: 3.701041
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9052054
• LogD (pH = 7.4): -1.4012239
• Log P: 4.871203
• Molar Refractivity: 140.7404 cm^3
• Polarizability: 54.769283 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds