(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 304870
• Molecular Formular: C30H52O3
• Molecular Mass: 460.73208
• Monoisotopic Mass: 460.39164552
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@H](CC2)[C@@]1(C)O[C@@H](CC1)C(C)(C)O)C)C)C)(C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H](O1)C(O)(C)C)C)C
• InChI: InChI=1S/C30H52O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
• InChIKey: RQBNSDSKUAGBOI-VVGBCXFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-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]heptadecan-5-ol
• IUPAC Traditional name: (1R,2R,5S,7R,10R,11R,14S,15R)-14-[(2S,5S)-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]heptadecan-5-ol
• Synonyms: 24-Epiocotillol; 3-Epicabraleadiol

Database IDs

• CAS Number: 19942-04-2

CALCULATED PROPERTIES

• Acid pKa: 14.325329
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.861967
• LogD (pH = 7.4): 5.861967
• Log P: 5.8619676
• Molar Refractivity: 134.4809 cm^3
• Polarizability: 54.27637 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder