(1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one

• ChemBase ID: 104216
• Molecular Formular: C27H46O2
• Molecular Mass: 402.65294
• Monoisotopic Mass: 402.34978071
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4CCCC([C@]4(C)[C@H]3CC[C@]12C)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2[C@]1(C)C(O)CCC2)C)C
• InChI: InChI=1S/C27H46O2/c1-17(2)8-6-9-18(3)20-12-13-21-19-16-24(28)23-10-7-11-25(29)27(23,5)22(19)14-15-26(20,21)4/h17-23,25,29H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23?,25?,26-,27-/m1/s1
• InChIKey: DUGQRYZRHIVADK-GGLGBZJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15R)-3-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-one
• Synonyms: β-Hydroxy-5α-cholestan-6-one; 5α-Cholestan-3β-ol-6-one; 6-KETOCHOLESTANOL

Database IDs

• CAS Number: 1175-06-0
• EC Number: 214-640-5
• PubChem SID: 162091505
• PubChem CID: 21117680

CALCULATED PROPERTIES

• Acid pKa: 14.678768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7511253
• LogD (pH = 7.4): 6.7511253
• Log P: 6.7511253
• Molar Refractivity: 120.2798 cm^3
• Polarizability: 48.252293 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02155148

(3β-Hydroxy-5α-cholestan-6-one; 5α-Cholestan-3β-ol-6-one) Crystalline

MP Biomedicals - 05202209

MP Biomedicals Rare Chemical collection