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

• ChemBase ID: 193657
• Molecular Formular: C24H32O5
• Molecular Mass: 400.50788
• Monoisotopic Mass: 400.22497412
• SMILES: C123[C@H]4[C@H](C(=O)OC4=O)C(C(=C2)C(C)C)CC1[C@@]1(C([C@](C(=O)O)(CCC1)C)CC3)C
• Canonical SMILES: O=C1OC(=O)[C@H]2[C@@H]1C13CCC4[C@](C3CC2C(=C1)C(C)C)(C)CCC[C@@]4(C)C(=O)O
• InChI: InChI=1S/C24H32O5/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(27)28)16(24)10-13(14)17-18(24)20(26)29-19(17)25/h11-13,15-18H,5-10H2,1-4H3,(H,27,28)/t13?,15?,16?,17-,18+,22+,23-,24?/m1/s1
• InChIKey: FEPCMSPFPMPWJK-BVFYNRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,9R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-(propan-2-yl)-15-oxapentacyclo[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-oxapentacyclo[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: 164249567
• PubChem CID: 16398157

CALCULATED PROPERTIES

• Acid pKa: 4.159998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7045314
• LogD (pH = 7.4): 1.0008743
• Log P: 4.061146
• Molar Refractivity: 106.8601 cm^3
• Polarizability: 42.421684 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds