(11S,14S,15S)-15-methyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6-tetraene-5,14-diol

• ChemBase ID: 165634
• Molecular Formular: C18H22O2
• Molecular Mass: 270.36608
• Monoisotopic Mass: 270.16197994
• SMILES: c1c(cc2c(c1)C1=C(CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)CCC1=C2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16-,17-,18-/m0/s1
• InChIKey: UWYDUSMQFLTKBQ-BZSNNMDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6-tetraene-5,14-diol
• IUPAC Traditional name: (11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1(10),2,4,6-tetraene-5,14-diol
• Synonyms: (17β)-Estra-1,3,5(10),8-tetraene-3,17-diol-d3; Estra-1,3,5(10),8-tetraene-3,17β-diol-d3; 17β-8,9-Dehydroestradiol-d3; 17β-8-Dehydroestradiol; J 835; Δ8-Dehydroestradiol; Δ8,9-Dehydro-17β-estradiol-16,16,17-d3 (major)

Database IDs

• PubChem SID: 162259767
• PubChem CID: 71315312

CALCULATED PROPERTIES

• Acid pKa: 9.550866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.434959
• LogD (pH = 7.4): 3.4319572
• Log P: 3.4349973
• Molar Refractivity: 80.4881 cm^3
• Polarizability: 31.222569 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D229632

Estradiol derivative (E888000). A representative lot contained 5 % d1 and no d0.