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

• ChemBase ID: 165840
• Molecular Formular: C32H45F5O2S
• Molecular Mass: 588.755516
• Monoisotopic Mass: 588.30604278
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](C(=C2)CCCCCCCCCSCCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)C=C([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCCCCCCCSCCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C32H45F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,20-21,26-29,38-39H,2-10,13-19H2,1H3/t26-,27+,28+,29-,30+/m1/s1
• InChIKey: WLTPQVGIMZCYJQ-QBHLCAJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyl-9-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,8-tetraene-5,14-diol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-15-methyl-9-{9-[(4,4,5,5,5-pentafluoropentyl)sulfanyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,8-tetraene-5,14-diol
• Synonyms: 7-[9-[(4,4,5,5,5-Pentafluoropentyl)sulfenyl]nonyl]estra-1,3,5(10),6-tetraene-3,17β-diol; S-Deoxo Fulvestrant Impurity E; S-Deoxo Δ6-Fulvestrant

Database IDs

• PubChem SID: 162259973
• PubChem CID: 71315419

CALCULATED PROPERTIES

• Acid pKa: 9.6601305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 9.368443
• LogD (pH = 7.4): 9.366106
• Log P: 9.368472
• Molar Refractivity: 154.5073 cm^3
• Polarizability: 58.64238 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Orange Film

DETAILS

Toronto Research Chemicals - D231605

Fulvestrant (F862500) impurity E derivative.