(4R,8S,9S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

• ChemBase ID: 182971
• Molecular Formular: C24H32O6
• Molecular Mass: 416.50728
• Monoisotopic Mass: 416.21988874
• SMILES: [C@@]12([C@@]3(C(C4C([C@@]5(C(=CC(=O)C=C5)CC4)C)C(C3)O)C[C@H]1OC(O2)CCC)C)C(=O)O
• Canonical SMILES: CCCC1O[C@H]2[C@](O1)(C(=O)O)[C@@]1(C(C2)C2CCC3=CC(=O)C=C[C@@]3(C2C(C1)O)C)C
• InChI: InChI=1S/C24H32O6/c1-4-5-19-29-18-11-16-15-7-6-13-10-14(25)8-9-22(13,2)20(15)17(26)12-23(16,3)24(18,30-19)21(27)28/h8-10,15-20,26H,4-7,11-12H2,1-3H3,(H,27,28)/t15?,16?,17?,18-,19?,20?,22+,23+,24+/m1/s1
• InChIKey: GHPORMLBYXHFAV-LOZYPHBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,8S,9S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-diene-8-carboxylic acid
• IUPAC Traditional name: (4R,8S,9S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-14,17-diene-8-carboxylic acid

Database IDs

• PubChem SID: 164238881
• PubChem CID: 16395580

CALCULATED PROPERTIES

• Acid pKa: 3.996492
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7086625
• LogD (pH = 7.4): 0.060433857
• Log P: 3.2215126
• Molar Refractivity: 110.8565 cm^3
• Polarizability: 43.43683 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds