(1S,9S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)-9-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one

• ChemBase ID: 165836
• Molecular Formular: C42H61F5O5S
• Molecular Mass: 772.987756
• Monoisotopic Mass: 772.41598715
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H]([C@@H](C2=O)CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)OC1CCCCO1)C)OC1OCCCC1
• Canonical SMILES: O=C1c2cc(ccc2[C@@H]2[C@@H]([C@@H]1CCCCCCCCCSCCCC(C(F)(F)F)(F)F)[C@@H]1CC[C@@H]([C@]1(CC2)C)OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C42H61F5O5S/c1-40-23-21-31-30-18-17-29(51-36-15-8-10-24-49-36)28-33(30)39(48)32(38(31)34(40)19-20-35(40)52-37-16-9-11-25-50-37)14-7-5-3-2-4-6-12-26-53-27-13-22-41(43,44)42(45,46)47/h17-18,28,31-32,34-38H,2-16,19-27H2,1H3/t31-,32+,34+,35+,36?,37?,38+,40+/m1/s1
• InChIKey: PPYWGCSSBHYISP-RQYFJVKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)-9-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-one
• IUPAC Traditional name: (1S,9S,10R,11S,14S,15S)-15-methyl-5,14-bis(oxan-2-yloxy)-9-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-one
• Synonyms: 7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl]--3,17β-bis-(O-tetrahydro-2H-pyran-2-yl)estra-1,3,5(10)-triene-6-one; S-Deoxo-3,17β-bis-(O-tetrahydro-2H-pyran-2-yl)-6-oxo-fulvestrant

Database IDs

• CAS Number: 862700-70-7
• PubChem SID: 162259969
• PubChem CID: 71315416

CALCULATED PROPERTIES

• Molar Refractivity: 199.7702 cm^3
• Polarizability: 77.469604 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false
• Acid pKa: 17.407785
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 11.393099
• LogD (pH = 7.4): 11.393099
• Log P: 11.393099

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D231540

Fulvestrant (F862500) impurity E derivative. Used in the preparation of antiestrogenic 17-alkylene-16α-hydroxyestratrienes for cancer treatment.