(2S,5S,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one

• ChemBase ID: 85826
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: O=C1C[C@@H]([C@@]2(C1=C1CC[C@H]3C[C@H](CC[C@@]3(C1CC2)C)O)C)[C@@H](CCCC(C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC(=O)C2=C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O)C)C
• InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22?,23-,26+,27-/m1/s1
• InChIKey: LINVVMHRTUSXHL-KNSPHKHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one; (2S,5S,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadec-10-en-12-one
• IUPAC Traditional name: (2S,5S,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-12-one; (2S,5S,7S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadec-10-en-12-one
• Synonyms: Colestolone; 5-alpha-Cholest-8(14)-en-3-beta-ol-15-one; 5alpha -cholest-8(14)-en-3beta-ol-15-one

Database IDs

• CAS Number: 50673-97-7
• MDL Number: MFCD09040820; MFCD09065035
• PubChem SID: 162072942
• PubChem CID: 3033012

CALCULATED PROPERTIES

• Acid pKa: 18.296377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.401948
• LogD (pH = 7.4): 6.401948
• Log P: 6.401948
• Molar Refractivity: 121.0431 cm^3
• Polarizability: 48.014973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%