(10'R,11'S,13'R,15'S)-4',6'-dibromo-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6'-triene-5',13'-diol

• ChemBase ID: 166972
• Molecular Formular: C20H24Br2O4
• Molecular Mass: 488.21016
• Monoisotopic Mass: 486.00413325
• SMILES: c1(c(c(c2c(c1)C1[C@@H](CC2)[C@H]2[C@](CC1)(C1([C@@H](C2)O)OCCO1)C)Br)O)Br
• Canonical SMILES: Brc1cc2C3CC[C@]4([C@H]([C@@H]3CCc2c(c1O)Br)C[C@H](C14OCCO1)O)C
• InChI: InChI=1S/C20H24Br2O4/c1-19-5-4-10-11(14(19)9-16(23)20(19)25-6-7-26-20)2-3-12-13(10)8-15(21)18(24)17(12)22/h8,10-11,14,16,23-24H,2-7,9H2,1H3/t10?,11-,14+,16-,19+/m1/s1
• InChIKey: GUKVLVMQIYQXIM-BAWYQDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10'R,11'S,13'R,15'S)-4',6'-dibromo-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene-5',13'-diol
• IUPAC Traditional name: (10'R,11'S,13'R,15'S)-4',6'-dibromo-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-2',4',6'-triene-5',13'-diol
• Synonyms: (16α)-2,4-Dibromo-3,16-dihydroxyestra-1,3,5(10)-trien-17-one Cyclic 1,2-Ethanediyl Acetal

Database IDs

• CAS Number: 90474-20-7
• PubChem SID: 162261105
• PubChem CID: 71315939

CALCULATED PROPERTIES

• Acid pKa: 7.157852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.1237707
• LogD (pH = 7.4): 4.699808
• Log P: 5.133147
• Molar Refractivity: 105.5125 cm^3
• Polarizability: 41.433586 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid