(1S,9S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-8-one

• ChemBase ID: 172071
• Molecular Formular: C32H45F5O4S
• Molecular Mass: 620.754316
• Monoisotopic Mass: 620.29587202
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H]([C@@H](C2=O)CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)[C@H]2[C@](CC1)([C@H](CC2)O)C)O
• Canonical SMILES: O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1C(=O)c2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O
• InChI: InChI=1S/C32H45F5O4S/c1-30-17-15-23-22-12-11-21(38)20-25(22)29(40)24(28(23)26(30)13-14-27(30)39)10-7-5-3-2-4-6-8-18-42(41)19-9-16-31(33,34)32(35,36)37/h11-12,20,23-24,26-28,38-39H,2-10,13-19H2,1H3/t23-,24+,26+,27+,28+,30+,42?/m1/s1
• InChIKey: LJHWVATXTHUFLV-BAEQBUEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)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)-5,14-dihydroxy-15-methyl-9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-8-one
• Synonyms: (7α,17β)-7-[9-[4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]-3,17β-dihydroxyestra-1,3,5(10)-trien-6-one; Fulvestrant Impurity F; 6-Keto Fulvestrant

Database IDs

• PubChem SID: 164227981
• PubChem CID: 71749680

CALCULATED PROPERTIES

• Acid pKa: 8.875784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.683251
• LogD (pH = 7.4): 6.6692424
• Log P: 6.6834326
• Molar Refractivity: 156.1494 cm^3
• Polarizability: 59.623596 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 95-102°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - K188940

Fulvestrant (F862500) impurity F.