(1S,10R,11S,13R,15S)-5-(benzyloxy)-15-methyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-13-yl 2,2-dimethylpropanoate

• ChemBase ID: 161458
• Molecular Formular: C30H36O4
• Molecular Mass: 460.60444
• Monoisotopic Mass: 460.26135963
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C(=O)[C@@H](C2)OC(=O)C(C)(C)C)C)OCc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)O[C@@H]1C[C@@H]2[C@](C1=O)(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C30H36O4/c1-29(2,3)28(32)34-26-17-25-24-12-10-20-16-21(33-18-19-8-6-5-7-9-19)11-13-22(20)23(24)14-15-30(25,4)27(26)31/h5-9,11,13,16,23-26H,10,12,14-15,17-18H2,1-4H3/t23-,24-,25+,26-,30+/m1/s1
• InChIKey: XWTNGNAPRAWOOU-UKGKTARGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,13R,15S)-5-(benzyloxy)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl 2,2-dimethylpropanoate
• IUPAC Traditional name: (1S,10R,11S,13R,15S)-5-(benzyloxy)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-13-yl 2,2-dimethylpropanoate
• Synonyms: 3-O-Benzyl-16-O-tert-butoxycarbonyl-(16α)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one; 3-O-Benzyl-16-O-tert-butoxycarbonyl-3,16α-dihydroxy-1,3,5(10)-estratrien-17-one; 3-O-Benzyl-16-O-tert-butoxycarbonyl-estra-1,3,5(10)-triene-3,16α-diol-17-one; 3-O-Benzyl-16-O-tert-butoxycarbonyl 16α-Hydroxy Estrone

Database IDs

• PubChem SID: 162255593
• PubChem CID: 71313790

CALCULATED PROPERTIES

• Acid pKa: 17.322618
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.548992
• LogD (pH = 7.4): 7.548992
• Log P: 7.548992
• Molar Refractivity: 132.5234 cm^3
• Polarizability: 52.240913 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B233500

Protected Estradiol metabolite.