(1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase ID: 178811
• Molecular Formular: C18H19Br3O2
• Molecular Mass: 507.05426
• Monoisotopic Mass: 503.89351585
• SMILES: c1(c(c(c2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)[C@@H](C2)Br)C)Br)O)Br
• Canonical SMILES: Br[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1cc(c(c2Br)O)Br
• InChI: InChI=1S/C18H19Br3O2/c1-18-5-4-8-9(12(18)7-14(20)17(18)23)2-3-10-11(8)6-13(19)16(22)15(10)21/h6,8-9,12,14,22H,2-5,7H2,1H3/t8-,9+,12-,14+,18-/m0/s1
• InChIKey: ADSWXPLGWUHJRG-GYYZZVMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC Traditional name: (1S,10R,11S,13R,15S)-4,6,13-tribromo-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• Synonyms: (16α)-2,4,16-Tribromo-3-hydroxyestra-1,3,5(10)-trien-17-one; 2,4,16α-Tribromo-3-hydroxyestra-1,3,5(10)-trien-17-one; 2,4,16α-Tribromo Estrone

Database IDs

• CAS Number: 79258-15-4
• PubChem SID: 164234721
• PubChem CID: 40565521

CALCULATED PROPERTIES

• Acid pKa: 7.1577697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5061774
• LogD (pH = 7.4): 6.0821657
• Log P: 6.5155554
• Molar Refractivity: 101.8547 cm^3
• Polarizability: 39.396965 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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