(1S,10S,11S,15R)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,13-tetraene

• ChemBase ID: 161529
• Molecular Formular: C25H28O
• Molecular Mass: 344.48922
• Monoisotopic Mass: 344.21401552
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C=CC2)C)OCc1ccccc1
• Canonical SMILES: C[C@]12C=CC[C@H]2[C@H]2[C@H](CC1)c1ccc(cc1CC2)OCc1ccccc1
• InChI: InChI=1S/C25H28O/c1-25-14-5-8-24(25)23-11-9-19-16-20(10-12-21(19)22(23)13-15-25)26-17-18-6-3-2-4-7-18/h2-7,10,12,14,16,22-24H,8-9,11,13,15,17H2,1H3/t22-,23-,24+,25+/m1/s1
• InChIKey: VAHVWDBSHRYVAP-NGSHPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S,11S,15R)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,13-tetraene
• IUPAC Traditional name: (1S,10S,11S,15R)-5-(benzyloxy)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,13-tetraene
• Synonyms: 3-(Phenylmethoxy)-estra-1,3,5(10),16-tetraene; 3-(Benzyloxy)-estra-1,3,5(10),16-tetraene; 3-O-Benzyl Estratetraenol

Database IDs

• CAS Number: 23880-57-1
• PubChem SID: 162255664
• PubChem CID: 22789966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.484758
• LogD (pH = 7.4): 6.484758
• Log P: 6.484758
• Molar Refractivity: 108.6007 cm^3
• Polarizability: 42.02832 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B276485

Protected Estratetraenol.

REFERENCES

• Nambara, T., et al.: Chem. Pharm. Bull., 17, 1725 (1969)