(1S,4S,5S,7S,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-7,14-diol

• ChemBase ID: 306210
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: [C@H]1(C[C@]([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)C)(C)CO)O
• Canonical SMILES: OC[C@@]1(C)C[C@@H](O)C[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C1)[C@](C3)(C)O)C
• InChI: InChI=1S/C20H34O3/c1-17(12-21)9-14(22)10-18(2)15(17)6-7-20-8-13(4-5-16(18)20)19(3,23)11-20/h13-16,21-23H,4-12H2,1-3H3/t13?,14-,15-,16+,17-,18-,19-,20+/m1/s1
• InChIKey: MXIMVMNHKVTJLO-ACODZYNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5S,7S,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-7,14-diol
• IUPAC Traditional name: (1S,4S,5S,7S,9S,10R,13R,14R)-5-(hydroxymethyl)-5,9,14-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-7,14-diol
• Synonyms: Pterokaurane R

Database IDs

• CAS Number: 67349-43-3

CALCULATED PROPERTIES

• Acid pKa: 14.85808
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9810869
• LogD (pH = 7.4): 1.9810871
• Log P: 1.9810871
• Molar Refractivity: 90.9952 cm^3
• Polarizability: 36.50727 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder