(1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

• ChemBase ID: 306386
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1C(=O)C([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)C(=O)C[C@H]([C@H]1O)C(=C)C3)C)(C)C
• Canonical SMILES: C=C1C[C@]23CC[C@H]4[C@@]([C@@H]3[C@@H]([C@H]1CC2=O)O)(C)CCC(=O)C4(C)C
• InChI: InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)14(21)6-7-19(13,4)17(20)16(23)12(11)9-15(20)22/h12-13,16-17,23H,1,5-10H2,2-4H3/t12-,13-,16-,17+,19-,20-/m1/s1
• InChIKey: ONJRISGOJDDBNB-GURBOLKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecane-6,14-dione
• IUPAC Traditional name: (1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.0^1,^1^0.0^4,^9]hexadecane-6,14-dione
• Synonyms: ent-11β-Hydroxyatis-16-ene-3,14-dione

Database IDs

• CAS Number: 1092103-22-4

CALCULATED PROPERTIES

• Acid pKa: 14.560612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0507603
• LogD (pH = 7.4): 3.0507603
• Log P: 3.0507603
• Molar Refractivity: 88.5483 cm^3
• Polarizability: 35.17284 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder