(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

• ChemBase ID: 305810
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)CC(=C)[C@@H](CC1)C3)C)(C(=O)O)C
• Canonical SMILES: C=C1C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
• InChI: InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16-,18+,19+,20+/m0/s1
• InChIKey: NIKHGUQULKYIGE-MHHCCDILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-5-carboxylic acid
• IUPAC Traditional name: kaurenoic acid
• Synonyms: Kaurenoic acid

Database IDs

• CAS Number: 6730-83-2

CALCULATED PROPERTIES

• Acid pKa: 4.8390236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.061693
• LogD (pH = 7.4): 2.2900162
• Log P: 4.807831
• Molar Refractivity: 87.3636 cm^3
• Polarizability: 34.919823 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 99.0