(1S,4S,6R,9S,10R,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol

• ChemBase ID: 305305
• Molecular Formular: C20H34O3
• Molecular Mass: 322.48216
• Monoisotopic Mass: 322.25079495
• SMILES: C1[C@H](C([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(CO)O)C)(C)C)O
• Canonical SMILES: OC[C@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)C(C)(C)[C@@H](CC1)O)C
• InChI: InChI=1S/C20H34O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-16,21-23H,4-12H2,1-3H3/t13?,14-,15+,16-,18-,19+,20-/m1/s1
• InChIKey: JRMZVZSBORMZSD-DKJWEGLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,6R,9S,10R,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-6,14-diol
• IUPAC Traditional name: (1S,4S,6R,9S,10R,13S,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-6,14-diol
• Synonyms: NNP; ent-kaurane-3,16,17-triol

Database IDs

• CAS Number: 130855-22-0

CALCULATED PROPERTIES

• Acid pKa: 13.685427
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3708556
• LogD (pH = 7.4): 2.3708556
• Log P: 2.3708558
• Molar Refractivity: 90.6102 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