(10S,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6-tetraen-14-yl pentanoate

• ChemBase ID: 165635
• Molecular Formular: C23H30O3
• Molecular Mass: 354.4825
• Monoisotopic Mass: 354.21949482
• SMILES: c1c(cc2c(c1)C1=CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3OC(=O)CCCC)C)O
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC=C1[C@H]2CCc2c1ccc(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/h7,9,12,14,19-21,24H,3-6,8,10-11,13H2,1-2H3/t19-,20+,21+,23+/m1/s1
• InChIKey: JBBVWVSEQQRIJR-FBPBVXOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6-tetraen-14-yl pentanoate
• IUPAC Traditional name: (10S,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(17),2,4,6-tetraen-14-yl pentanoate
• Synonyms: (17β)-Estra-1,3,5(10),9(11)-tetraene-3,17-diol 17-Pentanoate; 9,11-Dehydroestradiol 17-Valerate; Δ9,11-Estradiol 17-Valerate; Δ9,11-Dehydro-17β-estradiol 17-Valerate

Database IDs

• CAS Number: 95959-20-9
• PubChem SID: 162259768
• PubChem CID: 71315313

CALCULATED PROPERTIES

• Acid pKa: 9.571701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.509417
• LogD (pH = 7.4): 5.5065556
• Log P: 5.509454
• Molar Refractivity: 103.7351 cm^3
• Polarizability: 40.572937 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D229635

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