(1S,10R,11S,14S,15S)-5-hydroxy-15-methyl-4-pentanoyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl pentanoate

• ChemBase ID: 179420
• Molecular Formular: C28H40O4
• Molecular Mass: 440.6148
• Monoisotopic Mass: 440.29265976
• SMILES: c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCC)C)O)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C(=O)CCCC)c(c2)O
• InChI: InChI=1S/C28H40O4/c1-4-6-8-24(29)22-17-21-18(16-25(22)30)10-11-20-19(21)14-15-28(3)23(20)12-13-26(28)32-27(31)9-7-5-2/h16-17,19-20,23,26,30H,4-15H2,1-3H3/t19-,20+,23-,26-,28-/m0/s1
• InChIKey: RHEHQVRHZNOVQO-JGUUJACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyl-4-pentanoyltetracyclo[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-4-pentanoyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl pentanoate
• Synonyms: (17β)-2-Valerylestra-1,3,5(10)-triene-1,17-diol 17-Pentanoate; 2-Valerylestradiol Valerate; 2-Valeryl-17β-estradiol 17-Valerate

Database IDs

• PubChem SID: 164235330
• PubChem CID: 71752900

CALCULATED PROPERTIES

• Acid pKa: 10.439697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.5736156
• LogD (pH = 7.4): 7.573227
• Log P: 7.573621
• Molar Refractivity: 127.1168 cm^3
• Polarizability: 49.921013 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - V091500

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