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

• ChemBase ID: 166965
• Molecular Formular: C18H20Br2O2
• Molecular Mass: 428.1582
• Monoisotopic Mass: 425.98300388
• SMILES: c1c(c(c2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)[C@@H](C2)Br)C)Br)O
• Canonical SMILES: Br[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2Br)O
• InChI: InChI=1S/C18H20Br2O2/c1-18-7-6-10-9-4-5-15(21)16(20)12(9)3-2-11(10)13(18)8-14(19)17(18)22/h4-5,10-11,13-14,21H,2-3,6-8H2,1H3/t10-,11-,13+,14-,18+/m1/s1
• InChIKey: WALNGSHUZXVAOU-BUSPIDHKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81072-41-5
• PubChem SID: 162261098
• PubChem CID: 29978045

CALCULATED PROPERTIES

• Acid pKa: 8.5047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.746376
• LogD (pH = 7.4): 5.7141657
• Log P: 5.746803
• Molar Refractivity: 94.2319 cm^3
• Polarizability: 36.35076 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: White Solid