(1S,4S,6S,9S,10R,12R,13R)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-7-one

• ChemBase ID: 306187
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1(=O)[C@H](C([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]2([C@H](C1)C2C3)CO)C)(C)C)O
• Canonical SMILES: OC[C@]12C[C@@]34CC2[C@H]1C[C@H]4[C@]1([C@H](CC3)C(C)(C)[C@@H](C(=O)C1)O)C
• InChI: InChI=1S/C20H30O3/c1-17(2)14-4-5-19-7-12-11(20(12,9-19)10-21)6-15(19)18(14,3)8-13(22)16(17)23/h11-12,14-16,21,23H,4-10H2,1-3H3/t11-,12?,14-,15+,16-,18-,19+,20-/m1/s1
• InChIKey: NFDJJWLTODVQHM-NLMWAZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,6S,9S,10R,12R,13R)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethylpentacyclo[11.2.1.0^1,^1^0.0^4,^9.0^1^2,^1^4]hexadecan-7-one
• IUPAC Traditional name: (1S,4S,6S,9S,10R,12R,13R)-6-hydroxy-13-(hydroxymethyl)-5,5,9-trimethylpentacyclo[11.2.1.0^1,^1^0.0^4,^9.0^1^2,^1^4]hexadecan-7-one
• Synonyms: BBP02954

CALCULATED PROPERTIES

• Acid pKa: 12.97492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0228395
• LogD (pH = 7.4): 2.0228384
• Log P: 2.0228395
• Molar Refractivity: 87.6427 cm^3
• Polarizability: 35.235 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder