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

• ChemBase ID: 166773
• Molecular Formular: C22H30O4
• Molecular Mass: 358.4712
• Monoisotopic Mass: 358.21440944
• SMILES: C1C(=CC2=CC[C@@H]3[C@@H]([C@H]2C1)CC[C@]1([C@H]3CC[C@H]1OC(=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@H]1OC(=O)C)C
• InChI: InChI=1S/C22H30O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h4,12,17-21H,5-11H2,1-3H3/t17-,18+,19+,20-,21+,22-/m0/s1
• InChIKey: GAIRDOKUNQTVPZ-PMHZBBCSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4999-76-2
• PubChem SID: 162260906
• PubChem CID: 71315873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0481246
• LogD (pH = 7.4): 3.0481246
• Log P: 3.0481246
• Molar Refractivity: 100.8025 cm^3
• Polarizability: 39.38226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D327600

Reagent used in the preparation of various steroids.

REFERENCES

• Li, C., et al.: Steroids, 75, 859 (2010)