(1S,10R,11S,12R,13R,14R,15S)-4,6-dibromo-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene-5,12,13,14-tetrol

• ChemBase ID: 166964
• Molecular Formular: C18H22Br2O4
• Molecular Mass: 462.17288
• Monoisotopic Mass: 459.98848318
• SMILES: c1(c(c(c2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@@H]([C@@H]2O)O)O)C)Br)O)Br
• Canonical SMILES: O[C@H]1[C@@H](O)[C@@H]([C@@]2([C@@H]1[C@@H]1CCc3c([C@H]1CC2)cc(c(c3Br)O)Br)C)O
• InChI: InChI=1S/C18H22Br2O4/c1-18-5-4-7-8(12(18)15(22)16(23)17(18)24)2-3-9-10(7)6-11(19)14(21)13(9)20/h6-8,12,15-17,21-24H,2-5H2,1H3/t7-,8+,12+,15+,16+,17-,18-/m0/s1
• InChIKey: RTABTOZQOQZPMY-GBMBCYDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,12R,13R,14R,15S)-4,6-dibromo-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,12,13,14-tetrol
• IUPAC Traditional name: (1S,10R,11S,12R,13R,14R,15S)-4,6-dibromo-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,12,13,14-tetrol
• Synonyms: (15α,16α,17β)-2,4-Dibromo-estra-1,3,5(10)-triene-3,15,16,17-tetrol; 2,4-Dibromo15α-Hydroxyestriol; 2,4-Dibromo Estetrol

Database IDs

• PubChem SID: 162261097
• PubChem CID: 71315936

CALCULATED PROPERTIES

• Molar Refractivity: 97.7963 cm^3
• Polarizability: 38.38395 Å^3
• Polar Surface Area: 80.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 7.157447
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 3.2017682
• LogD (pH = 7.4): 2.7775617
• Log P: 3.211153

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - D425360

Estetrol (E668450) derivative.