(1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-14,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-yl acetate

• ChemBase ID: 173701
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@]1(C)OC(=O)C)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CC[C@]1(C)OC(=O)C)C
• InChI: InChI=1S/C23H32O4/c1-14(24)26-17-6-8-18-16(13-17)5-7-20-19(18)9-11-22(3)21(20)10-12-23(22,4)27-15(2)25/h5,13,18-21H,6-12H2,1-4H3/t18-,19+,20+,21-,22-,23-/m0/s1
• InChIKey: BIDIOYAGBBRDHK-GOMYTPFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-5-(acetyloxy)-14,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-yl acetate
• Synonyms: 17-Methylestra-3,5-diene-3,17β-diol Diacetate

Database IDs

• CAS Number: 95564-05-9
• PubChem SID: 164229611
• PubChem CID: 46783626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.328701
• LogD (pH = 7.4): 3.328701
• Log P: 3.328701
• Molar Refractivity: 105.4407 cm^3
• Polarizability: 41.222412 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - M304725

Intermediate in the production of 19-Normethandriol