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

• ChemBase ID: 165633
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: c1cc(cc2c1[C@@H]1[C@@H](C=C2)[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=Cc2c1ccc(c2)O
• InChI: InChI=1S/C23H30O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h6-9,14,18-21,24H,3-5,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1
• InChIKey: QTAQSALQAZZFHY-RBRWEJTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,8-tetraen-14-yl pentanoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5,8-tetraen-14-yl pentanoate
• Synonyms: (17β)-Estra-1,3,5(10),6-tetraene-3,17-diol 17-Pentanoate; Estra-1,3,5(10),6-tetraene-3,17β-diol 17-Valerate; 6-Dehydroestradiol 17-Valerate; Δ6,7-Estradiol 17-Valerate; 6-Dehydro Estradiol 17-Valerate

Database IDs

• CAS Number: 1313382-25-0
• PubChem SID: 162259766
• PubChem CID: 71315311

CALCULATED PROPERTIES

• Acid pKa: 9.668473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.497049
• LogD (pH = 7.4): 5.494757
• Log P: 5.4970784
• Molar Refractivity: 104.0017 cm^3
• Polarizability: 40.5729 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229625

A potential impurity of Estradiol (E888860).