(1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-14,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl acetate

• ChemBase ID: 159390
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C)OC(=O)C)C)O
• Canonical SMILES: O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@]2(C)OC(=O)C)C)C1
• InChI: InChI=1S/C21H32O3/c1-13(22)24-21(3)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-20(19,21)2/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1
• InChIKey: TXDLGPQGVDZCPB-CZUPSRJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,5S,10R,11S,14S,15S)-5-hydroxy-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl acetate
• Synonyms: 17-Methyl-estr-5-ene-3β,17β-diol 17-acetate; 17-O-Acetyl 19-Normethandriol

Database IDs

• CAS Number: 96059-83-5
• PubChem SID: 162253525
• PubChem CID: 57369138

CALCULATED PROPERTIES

• Acid pKa: 18.226938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2198322
• LogD (pH = 7.4): 3.2198324
• Log P: 3.2198324
• Molar Refractivity: 94.7958 cm^3
• Polarizability: 37.633064 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Foam

DETAILS

Toronto Research Chemicals - A187300

Intermediate in the production of 19-Normethandriol