(1S,9S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyl-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: 165842
• Molecular Formular: C32H45F5O3S
• Molecular Mass: 604.754916
• Monoisotopic Mass: 604.3009574
• 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)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)C(=O)[C@H]([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/C32H45F5O3S/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)10-7-5-3-2-4-6-8-18-41-19-9-16-31(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+/m1/s1
• InChIKey: MGJKDKSBKCPJCM-GYKPOOFLSA-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-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)-5,14-dihydroxy-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-trien-8-one
• Synonyms: (7α,17β)-3,17-Dihydroxy-7-[9-[(4,4,5,5,5-pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-trien-6-one; S-Deoxo-6-oxo-fulvestrant

Database IDs

• CAS Number: 1107606-70-1
• PubChem SID: 162259975
• PubChem CID: 71315421

CALCULATED PROPERTIES

• Acid pKa: 8.875784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 8.802762
• LogD (pH = 7.4): 8.788753
• Log P: 8.802943
• Molar Refractivity: 154.4697 cm^3
• Polarizability: 59.008038 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Powder

DETAILS

Toronto Research Chemicals - D231615

Fulvestrant (F862500) impurity E derivative. Used in the preparation of steroids precursor with hormonal activity.