(1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylic acid

• ChemBase ID: 186394
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: [C@@]12([C@]3([C@@H]([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)O)(CC2)CC[C@H]1C(=C)C)C)C
• Canonical SMILES: CC(=C)[C@@H]1CC[C@]2(C1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CCC1[C@]3(C)CCC(=O)C1(C)C)C(=O)O
• InChI: InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21?,22+,24?,27-,28+,29+,30-/m0/s1
• InChIKey: SLJTWDNVZKIDAU-MCGQVKKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid
• IUPAC Traditional name: (1R,2R,5S,8R,10R,13R,14R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylic acid

Database IDs

• PubChem SID: 164242304
• PubChem CID: 16396570

CALCULATED PROPERTIES

• Acid pKa: 4.7483125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3814754
• LogD (pH = 7.4): 4.6046505
• Log P: 7.2032666
• Molar Refractivity: 131.8032 cm^3
• Polarizability: 52.6831 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds