(1R,2R,5R,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-yl acetate

• ChemBase ID: 304174
• Molecular Formular: C32H54O4
• Molecular Mass: 502.76876
• Monoisotopic Mass: 502.40221021
• 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)OC(=O)C
• Canonical SMILES: CC(=O)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/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1
• InChIKey: MYKPKZPRXSYQEQ-QCPMDXGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,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-yl acetate
• IUPAC Traditional name: (1R,2R,5R,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-yl acetate
• Synonyms: Cabraleadiol 3-acetate

Database IDs

• CAS Number: 35833-62-6

CALCULATED PROPERTIES

• Acid pKa: 14.325329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.303093
• LogD (pH = 7.4): 6.303093
• Log P: 6.303093
• Molar Refractivity: 143.6324 cm^3
• Polarizability: 58.098415 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.