2-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane

• ChemBase ID: 173695
• Molecular Formular: C24H34O3
• Molecular Mass: 370.52496
• Monoisotopic Mass: 370.25079495
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC1CCCCO1)C)OC
• Canonical SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1CCCCO1)C
• InChI: InChI=1S/C24H34O3/c1-24-13-12-19-18-9-7-17(25-2)15-16(18)6-8-20(19)21(24)10-11-22(24)27-23-5-3-4-14-26-23/h7,9,15,19-23H,3-6,8,10-14H2,1-2H3/t19-,20-,21+,22+,23?,24+/m1/s1
• InChIKey: SJDZPRJOUBDGJM-NBOVQHNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane
• IUPAC Traditional name: 2-{[(1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl]oxy}oxane
• Synonyms: 3-Methoxy-17β-[(tetrahydropyran-2-yl)oxy]estra-1,3,5(10)-triene; 3-Methoxy-17β-(tetrahydropyranyloxy)estra-1,3,5(10)-triene; 3-O-Methyl 17β-Estradiol 17-O-Tetrahydropyran (Mixture of Diastereomers)

Database IDs

• CAS Number: 4811-74-9
• PubChem SID: 164229605
• PubChem CID: 14352047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.435089
• LogD (pH = 7.4): 5.435089
• Log P: 5.435089
• Molar Refractivity: 107.1717 cm^3
• Polarizability: 42.46692 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M304705

Protected 3-Methoxyestradiol.

REFERENCES

• Cross, A., et al.: Steroids, 4, 423 (1964)