(1S,10R,11S,14S,15S)-15-methyl(13,13,14-2H3)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,14-diol

• ChemBase ID: 151789
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: [C@H]1([C@]2(CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]2CC1)O)C)O
• Canonical SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
• InChIKey: VOXZDWNPVJITMN-ZBRFXRBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol; (1S,10R,11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,14-diol; (1S,10R,11S,14S,15S)-15-methyl(13,13,14-^2H₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• Synonyms: (17β)-Estra-1,3,5(10)-triene-3,17-diol-d3; 3,17-Epidihydroxyestratriene-d3; Cimara-d3; Estrace-d3; Estraderm-d3; Estradot-d3; Estring-d3; Estrofem-d3; Estrogel-d3; Evorel-d3; 17β-Estradiol-16,16,17-d3; β-Estradiol-16,16,17-d3; 1,3,5-Estratriene-3,17β-diol-16,16,17-d3; 3,17β-Dihydroxy-1,3,5(10)-estratriene-16,16,17-d3; Deuterated 17β-estradiol; Dihydrofolliculin-16,16,17-d3; 17β-Estradiol-16,16,17-d3; 17β-雌二醇-16,16,17-d3

Database IDs

• CAS Number: 79037-37-9
• MDL Number: MFCD01074033
• PubChem SID: 162245936; 24872641
• PubChem CID: 16213507

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.7449908
• Log P: 3.7455013
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 31.30958 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7454948

PROPERTIES

Physical Property

• Solubility: Acetone; Dioxane; DMSO; Methanol (Sparingly)
• Apperance: White to Off-White Solid
• Melting Point: 173-179°C; 178-179 °C(lit.)
• Flash Point: 168.8 °F; 76 °C
• Mass Shift: M+3

Safety Information

• Storage Condition: -20°C Freezer
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-63-50
• Safety Statements: 53-37/39-45-61
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H340-H350-H361
• GHS Precautionary statements: P201-P281-P308 + P313

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 275.36 by atom % calculation
• Empirical Formula (Hill Notation): C18D3H21O2

DETAILS

Sigma Aldrich - 491187

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - E888002

Potent mammalian estrogenic hormone produced by the ovary.

REFERENCES

• Salole, E.G., et al.: Anal. Profiles Drug Subs., 15, 283 (1986)
• Lievertz, R.W., et al.: Am. J. Obstet. Gynecol., 156, 1289 (1986)