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

• ChemBase ID: 170504
• Molecular Formular: C23H32O4
• Molecular Mass: 372.49778
• Monoisotopic Mass: 372.2300595
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](C[C@@H]2O)[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]2C[C@@H](c2c1ccc(c2)O)O
• InChI: InChI=1S/C23H32O4/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/h6-7,12,16-17,19-21,24-25H,3-5,8-11,13H2,1-2H3/t16-,17-,19+,20+,21+,23+/m1/s1
• InChIKey: PRZIFAMBDFWLSI-CGHIAJOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8S,10R,11S,14S,15S)-5,8-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• IUPAC Traditional name: (1S,8S,10R,11S,14S,15S)-5,8-dihydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• Synonyms: (6α,17β)-Estra-1,3,5(10)-triene-3,6-17-triol 17-Pentanoate; 6α-Hydroxy-17β-estradiol Valerate; (17β)-Valeryloxyestra-1,3,5(10)-triene-3,6α-diol Valerate; 6α-Hydroxy-17β-estradiol 17-Valerate; (6β,17β)-Estra-1,3,5(10)-triene-3,6,17-triol 17-Pentanoate; 6β-Hydroxy-17β-estradiol Valerate; (17β)-Valeryloxyestra-1,3,5(10)-triene-3,6β-diol Valerate; 6β-Hydroxy-17β-estradiol 17-Valerate

Database IDs

• CAS Number: 1313382-26-1; 1313382-32-9
• PubChem SID: 164226414
• PubChem CID: 71748999

CALCULATED PROPERTIES

• Acid pKa: 9.622359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5454564
• LogD (pH = 7.4): 4.5429087
• Log P: 4.545489
• Molar Refractivity: 104.4006 cm^3
• Polarizability: 41.35148 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941870

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

Toronto Research Chemicals - H941875

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