(1S,10R,11S,14S,15S)-5-hydroxy-15-methyl-8-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase ID: 176095
• Molecular Formular: C23H30O4
• Molecular Mass: 370.4819
• Monoisotopic Mass: 370.21440944
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](CC2=O)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)O
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)c2c1ccc(c2)O
• InChI: InChI=1S/C23H30O4/c1-3-4-5-22(26)27-21-9-8-19-17-13-20(25)18-12-14(24)6-7-15(18)16(17)10-11-23(19,21)2/h6-7,12,16-17,19,21,24H,3-5,8-11,13H2,1-2H3/t16-,17-,19+,21+,23+/m1/s1
• InChIKey: RKXZAKLFWUEYOB-RHDNAEHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyl-8-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• Synonyms: (17β)-3,17-Dihydroxyestra-1,3,5(10)-trien-6-one 17-Pentanoate; 3,17β-Dihydroxyestra-1,3,5(10)-trien-6-one 17-Valerate; 6-Ketoestradiol 17-Valerate; 6-Oxoestradiol 17-Valerate; 6-Keto-17β-Estradiol 17-Valerate; (17β)-3-Hydroxy-17-[(1-oxopentyl)oxy]estra-1,3,5(10)-trien-6-one; 6-Oxo-17β-estradiol 17-Valerate

Database IDs

• PubChem SID: 164232005
• PubChem CID: 71751399

CALCULATED PROPERTIES

• Acid pKa: 8.882315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.631746
• LogD (pH = 7.4): 4.6179423
• Log P: 4.6319246
• Molar Refractivity: 103.6716 cm^3
• Polarizability: 40.866535 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O870050

A potential impurity of Estradiol 17-Valerate (E888860).