(1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one

• ChemBase ID: 304578
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: C1CC([C@@H]2[C@@]([C@H]1O)([C@H]1[C@@]3([C@@H](C2)O)[C@@H]([C@@H](CC1)C(=C)C3=O)O)C)(C)C
• Canonical SMILES: C=C1[C@@H]2CC[C@@H]3[C@](C1=O)([C@@H]2O)[C@H](O)C[C@H]1[C@@]3(C)[C@@H](O)CCC1(C)C
• InChI: InChI=1S/C20H30O4/c1-10-11-5-6-12-19(4)13(18(2,3)8-7-14(19)21)9-15(22)20(12,16(10)23)17(11)24/h11-15,17,21-22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15+,17+,19-,20-/m0/s1
• InChIKey: VSDVMWBRICFVRW-BIGDWJEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-15-one
• IUPAC Traditional name: (1R,2R,4R,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-15-one
• Synonyms: Kamebanin

Database IDs

• CAS Number: 39388-57-3

CALCULATED PROPERTIES

• Acid pKa: 13.950263
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8463097
• LogD (pH = 7.4): 1.8463095
• Log P: 1.8463097
• Molar Refractivity: 90.8609 cm^3
• Polarizability: 36.349148 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder