(1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R)-5-ethyl-6-(2H3)methyl(6,7,7,7-2H4)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 177791
• Molecular Formular: C29H52O
• Molecular Mass: 416.72258
• Monoisotopic Mass: 416.40181628
• SMILES: C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCC(C(C)C)CC)C)C)C)O
• Canonical SMILES: CCC(C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21?,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: LGJMUZUPVCAVPU-OCTCCMJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R)-5-ethyl-6-(^2H₃)methyl(6,7,7,7-^2H₄)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R)-5-ethyl-6-(^2H₃)methyl(6,7,7,7-^2H₄)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• Synonyms: 5α-Cholestan-24(RS)-ethyl-3β-ol-25,26,26,26,27,27,27-d7; Sitostanol-d7

Database IDs

• PubChem SID: 164233701
• PubChem CID: 57369407

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.250056
• LogD (pH = 7.4): 8.250056
• Log P: 8.250056
• Molar Refractivity: 128.9161 cm^3
• Polarizability: 51.905144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false