(1S,3R,4R,7R,9S,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,15-triol

• ChemBase ID: 304806
• Molecular Formular: C20H32O3
• Molecular Mass: 320.46628
• Monoisotopic Mass: 320.23514488
• SMILES: [C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(C[C@H]2O)[C@H](C(=C)[C@@H](CC1)C3)O)C)(C)C)O
• Canonical SMILES: O[C@@H]1CC(C)(C)[C@@H]2[C@](C1)(C)[C@@H]1CC[C@H]3C[C@@]1(C[C@H]2O)[C@@H](O)C3=C
• InChI: InChI=1S/C20H32O3/c1-11-12-5-6-15-19(4)9-13(21)8-18(2,3)16(19)14(22)10-20(15,7-12)17(11)23/h12-17,21-23H,1,5-10H2,2-4H3/t12?,13-,14-,15+,16-,17+,19+,20+/m1/s1
• InChIKey: OUDUFOYDAUOXPD-GNAYWBMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,4R,7R,9S,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-3,7,15-triol
• IUPAC Traditional name: (1S,3R,4R,7R,9S,10S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecane-3,7,15-triol
• Synonyms: 16-Kaurene-2,6,15-triol

Database IDs

• CAS Number: 53452-32-7

CALCULATED PROPERTIES

• Acid pKa: 14.068298
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8457512
• LogD (pH = 7.4): 1.8457512
• Log P: 1.8457513
• Molar Refractivity: 90.2699 cm^3
• Polarizability: 36.265522 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder