(1S,10R,11S,14S,15S)-15-methyl-9-{9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonanesulfinyl]nonyl}tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 176271
• Molecular Formular: C41H65F5O4S2
• Molecular Mass: 781.074416
• Monoisotopic Mass: 780.42444366
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](C(C2)CCCCCCCCCS(=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(CCCCCCCCCC1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F
• InChI: InChI=1S/C41H65F5O4S2/c1-39-24-22-35-34-19-18-33(47)30-32(34)29-31(38(35)36(39)20-21-37(39)48)17-12-8-4-2-5-9-13-25-51(49)26-14-10-6-3-7-11-15-27-52(50)28-16-23-40(42,43)41(44,45)46/h18-19,30-31,35-38,47-48H,2-17,20-29H2,1H3/t31?,35-,36+,37+,38-,39+,51?,52?/m1/s1
• InChIKey: LIYGRWMJKJPHDO-OJKKUXCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyl-9-{9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonanesulfinyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-15-methyl-9-{9-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonanesulfinyl]nonyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: Fulvestrant Impurity C; 7-[9-[[9-[(4,4,5,5,5-Pentafluoropentyl)sulfinyl]nonyl]sulfinyl]nonyl]estra-1,3,5(10)-triene-3,17β-diol (Mixture of Diastereomers)

Database IDs

• PubChem SID: 164232181
• PubChem CID: 71751488

CALCULATED PROPERTIES

• Acid pKa: 10.320843
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.096988
• LogD (pH = 7.4): 9.096477
• Log P: 9.096994
• Molar Refractivity: 206.5528 cm^3
• Polarizability: 79.48165 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 58-62°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - P227275

Fulvestrant (F862500) impurity C.