(1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-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]heptadecan-5-one

• ChemBase ID: 303987
• Molecular Formular: C30H50O4
• Molecular Mass: 474.7156
• Monoisotopic Mass: 474.37091008
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H]([C@@H](C1)O)[C@H](CC2)[C@]1(O[C@H](CC1)C(C)(C)O)C)C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@@H]2[C@@]3(C)CCC(=O)C([C@@H]3CC[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
• InChI: InChI=1S/C30H50O4/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/h18-21,23-24,31,33H,9-17H2,1-8H3/t18-,19+,20-,21+,23+,24-,27-,28+,29+,30-/m0/s1
• InChIKey: MOCDJPYINJXPKU-BDSQRYQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-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]heptadecan-5-one
• IUPAC Traditional name: (1R,2R,7R,10R,11R,14S,15R,16R)-16-hydroxy-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]heptadecan-5-one
• Synonyms: 12β-Hydroxyocotillone; 20S,24R-Epoxydammara-12β,25-diol-3-one

Database IDs

• CAS Number: 25279-15-6

CALCULATED PROPERTIES

• Acid pKa: 14.224535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.11673
• LogD (pH = 7.4): 5.11673
• Log P: 5.11673
• Molar Refractivity: 135.2511 cm^3
• Polarizability: 54.340694 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid