3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase ID: 192769
• Molecular Formular: C26H44O3
• Molecular Mass: 404.62576
• Monoisotopic Mass: 404.32904527
• SMILES: [C@@]12(C(C3C([C@](C(=O)CC3)(CCC(=O)O)C)CC2)CCC1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H](C1CCC2[C@]1(C)CCC1C2CCC(=O)[C@]1(C)CCC(=O)O)C)C
• InChI: InChI=1S/C26H44O3/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23(27)26(5,16-14-24(28)29)22(19)13-15-25(20,21)4/h17-22H,6-16H2,1-5H3,(H,28,29)/t18-,19?,20?,21?,22?,25-,26-/m1/s1
• InChIKey: YSWDCQJTPYALJE-OOCKYOFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC Traditional name: 3-[(3aR,6R)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-7-oxo-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

Database IDs

• PubChem SID: 164248679
• PubChem CID: 16397913

CALCULATED PROPERTIES

• Acid pKa: 4.6566653
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.193715
• LogD (pH = 7.4): 4.4160657
• Log P: 7.094369
• Molar Refractivity: 117.7092 cm^3
• Polarizability: 47.012787 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds