(2R,5R,10R,11R,14S,15R,16R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,16-diol

• ChemBase ID: 198708
• Molecular Formular: C30H52O4
• Molecular Mass: 476.73148
• Monoisotopic Mass: 476.38656014
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](CC4)O)(C)C)CC3)C)C[C@H]([C@@H]1[C@@H]([C@]1(O[C@@H](C(O)(C)C)CC1)C)CC2)O)C)C
• Canonical SMILES: O[C@@H]1CC2[C@@]3(C)CC[C@H](C(C3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)O
• InChI: InChI=1S/C30H52O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20?,21?,22+,23+,24-,27-,28+,29+,30-/m0/s1
• InChIKey: DOAJFZJEGHSYOI-IVWPDYEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,10R,11R,14S,15R,16R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol
• IUPAC Traditional name: (2R,5R,10R,11R,14S,15R,16R)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol

Database IDs

• PubChem SID: 164254618
• PubChem CID: 16399233

CALCULATED PROPERTIES

• Acid pKa: 14.224536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.5532026
• LogD (pH = 7.4): 4.5532026
• Log P: 4.5532026
• Molar Refractivity: 136.0734 cm^3
• Polarizability: 54.88781 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds