(1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosan-17-ol

• ChemBase ID: 306002
• Molecular Formular: C30H52O2
• Molecular Mass: 444.73268
• Monoisotopic Mass: 444.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@]1([C@@H](CC2)[C@H](CC1)C(C)(C)O)C)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]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C
• InChI: InChI=1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
• InChIKey: FNUXMEOWJVTJJE-DTXRQUTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol
• IUPAC Traditional name: (1R,2R,5S,6S,9S,10R,13R,14R,17S,19R)-6-(2-hydroxypropan-2-yl)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-17-ol
• Synonyms: 3β-Hydroxydiplopterol; Hopane-3β,22-diol

Database IDs

• CAS Number: 22149-65-1

CALCULATED PROPERTIES

• Acid pKa: 19.477491
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.402531
• LogD (pH = 7.4): 6.402531
• Log P: 6.402531
• Molar Refractivity: 132.8899 cm^3
• Polarizability: 53.601482 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder