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

• ChemBase ID: 162232
• Molecular Formular: C42H61F5O5S
• Molecular Mass: 772.987756
• Monoisotopic Mass: 772.41598715
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](C=C2OCCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)OC1CCCCO1)C)OC1OCCCC1
• Canonical SMILES: FC(C(F)(F)F)(CCCSCCCCCCCCCOC1=C[C@@H]2[C@@H](c3c1cc(cc3)OC1CCCCO1)CC[C@]1([C@H]2CC[C@@H]1OC1CCCCO1)C)F
• InChI: InChI=1S/C42H61F5O5S/c1-40-22-20-32-31-17-16-30(51-38-14-7-10-24-49-38)28-34(31)36(29-33(32)35(40)18-19-37(40)52-39-15-8-11-25-50-39)48-23-9-5-3-2-4-6-12-26-53-27-13-21-41(43,44)42(45,46)47/h16-17,28-29,32-33,35,37-39H,2-15,18-27H2,1H3/t32-,33-,35+,37+,38?,39?,40+/m1/s1
• InChIKey: DSWVHSAWFJOZPD-NDUHLANRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1S,10R,11S,14S,15S)-15-methyl-5-(oxan-2-yloxy)-8-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}oxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,8-tetraen-14-yl]oxy}oxane
• IUPAC Traditional name: 2-{[(1S,10R,11S,14S,15S)-15-methyl-5-(oxan-2-yloxy)-8-({9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}oxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,8-tetraen-14-yl]oxy}oxane
• Synonyms: (17β)-3,17-Bis-O-[(tetrahydro-2H-pyran-2-yl)-6-O-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl-estra-1,3,5(10),6(7)-tetraene

Database IDs

• PubChem SID: 162256367
• PubChem CID: 71314053

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 11.064739
• LogD (pH = 7.4): 11.064739
• Log P: 11.064739
• Molar Refractivity: 202.2399 cm^3
• Polarizability: 77.83848 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - B416170

Impurity in the synthesis of 7β-Fulvestrant (F862495).