(1S,10R,11S,14S,15S)-9-{9-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,14-diol

• ChemBase ID: 175555
• Molecular Formular: C45H64O4
• Molecular Mass: 668.98726
• Monoisotopic Mass: 668.48046053
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](C(C2)CCCCCCCCCC2Cc3c([C@@H]4[C@@H]2[C@H]2[C@](CC4)([C@H](CC2)O)C)ccc(c3)O)[C@H]2[C@](CC1)([C@H](CC2)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCCCCCCCC1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O
• InChI: InChI=1S/C45H64O4/c1-44-22-20-36-34-14-12-32(46)26-30(34)24-28(42(36)38(44)16-18-40(44)48)10-8-6-4-3-5-7-9-11-29-25-31-27-33(47)13-15-35(31)37-21-23-45(2)39(43(29)37)17-19-41(45)49/h12-15,26-29,36-43,46-49H,3-11,16-25H2,1-2H3/t28?,29?,36-,37-,38+,39+,40+,41+,42-,43-,44+,45+/m1/s1
• InChIKey: ANOZSHMJXXOZIR-REDLLZNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-9-{9-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[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)-9-{9-[(1S,10R,11S,14S,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-9-yl]nonyl}-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: Fulvestrant Impurity D; 7,7'-Nonane-1,9-diylbis[estra-1,3,5(10)-triene-3,17β-diol](Mixture of Diastereomers)

Database IDs

• PubChem SID: 164231465
• PubChem CID: 71751158

CALCULATED PROPERTIES

• Acid pKa: 10.019813
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 10.713283
• LogD (pH = 7.4): 10.712259
• Log P: 10.713296
• Molar Refractivity: 199.3114 cm^3
• Polarizability: 78.483025 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: >118°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N649350

Fulvestrant (F862500) impurity D.