(1S,4S,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one

• ChemBase ID: 306394
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: C1C(=O)C([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@H](C1)CC3)(CO)O)C)(C)C
• Canonical SMILES: OC[C@]1(O)C[C@@]23CC[C@H]1C[C@H]3[C@]1([C@H](CC2)C(C)(C)C(=O)CC1)C
• InChI: InChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14+,15-,18+,19+,20+/m0/s1
• InChIKey: GFMRAAZMCOCUCY-JTZLQOMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecan-6-one
• IUPAC Traditional name: (1S,4S,9S,10R,12S,13S)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecan-6-one
• Synonyms: ent-16α,17-Dihydroxyatisan-3-one

Database IDs

• CAS Number: 112523-91-8

CALCULATED PROPERTIES

• Acid pKa: 13.685787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9343834
• LogD (pH = 7.4): 2.9343832
• Log P: 2.9343834
• Molar Refractivity: 89.7879 cm^3
• Polarizability: 35.96112 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder