(7R,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol

• ChemBase ID: 83671
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: O1[C@@]23[C@H]1CC1C(C2(CCC(C3)O)C)CCC2(C1CCC2C(CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2C[C@@H]2[C@@]3(C1(C)CCC(C3)O)O2)C)C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18?,19?,20?,21?,22?,23?,24-,25?,26?,27+/m1/s1
• InChIKey: PRYIJAGAEJZDBO-VFKYLIPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7R,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol
• IUPAC Traditional name: (7R,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol
• Synonyms: 9-(1,5-dimethylhexyl)-9a,11b-dimethylperhydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-3-ol

Database IDs

• MDL Number: MFCD00669870
• PubChem SID: 162070788
• PubChem CID: 71299476

CALCULATED PROPERTIES

• Acid pKa: 15.161281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.3731747
• LogD (pH = 7.4): 6.3731747
• Log P: 6.3731747
• Molar Refractivity: 119.1024 cm^3
• Polarizability: 48.140965 Å^3
• Polar Surface Area: 32.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false