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

• ChemBase ID: 118972
• Molecular Formular: C25H28O3
• Molecular Mass: 376.48802
• Monoisotopic Mass: 376.20384476
• SMILES: [C@]12([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)c5ccccc5)cc4)CC3)CC1)CC[C@@H]2O)C
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl benzoate; (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl benzoate
• IUPAC Traditional name: (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl benzoate; ostrin
• Synonyms: (8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate; 17β-Estradiol-3-benzoate; Estradiol benzoate; β-Estradiol 3-benzoate; 1,3,5(10)-Estratriene-3,17β-diol 3-benzoate; 3,17β-Dihydroxy-1,3,5(10)-estratriene 3-benzoate; 3-Benzoyloxy-17β-estrol; 1,3,5(10)-雌甾烯-3,17β-二醇-3-苯甲酸酯; 3-羟基雌甾-1,3,5(10)-三烯-17b-醇-3-苯甲酸酯; 苯甲酸雌二醇; β-雌二醇-3-苯甲酸酯

Database IDs

• CAS Number: 50-50-0
• EC Number: 200-043-7
• MDL Number: MFCD00003692
• Beilstein Number: 3107526
• PubChem SID: 24894677; 162102622; 24870283
• PubChem CID: 222757
• Chemspider ID: 193412
• Wikipedia Title: Estradiol_benzoate

CALCULATED PROPERTIES

• Acid pKa: 19.377693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.710502
• LogD (pH = 7.4): 5.710502
• Log P: 5.710502
• Molar Refractivity: 109.7267 cm^3
• Polarizability: 42.859024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 191-198 °C; 191-198 °C(lit.)
• Optical Rotation: [α]20/D +59.0±2°, c = 1% in dioxane; [α]25/D +60°, c = 1 in dioxane

Safety Information

• RTECS: KG4050000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 60-61-40
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H351-H360
• GHS Precautionary statements: P201-P281-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Pharmacology Properties

• Target: Others
• Admin Routes: IM
• Legal Status: Rx-only

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum; VETRANAL™, analytical standard
• Salt Data: Free Base
• Empirical Formula (Hill Notation): C25H28O3

DETAILS

Sigma Aldrich - E8515

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1
包装
1, 5 g in poly bottle
200 mg in poly bottle

Sigma Aldrich - 46552

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 285781

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1

Sigma Aldrich - 75270

Application
Used in a study of general steroid metabolism and clearing, as groundwork for anabolic steroid screening in athletes.1