(1S,10R,11S,14S,15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl propanoate

• ChemBase ID: 127305
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: O=C(Oc1cc2c(cc1)[C@H]1CC[C@@]3([C@@H](OC(=O)CC)CC[C@H]3[C@@H]1CC2)C)CC
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C
• InChI: InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
• InChIKey: JQIYNMYZKRGDFK-RUFWAXPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl propanoate; (1S,10R,11S,14S,15S)-15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl propanoate
• IUPAC Traditional name: estradiol dipropionate
• Synonyms: 17β-Estradiol-3,17-dipropionate; Estradiol dipropionate; 1,3,5(10)-Estratriene 3,17β-dipropionate; 3,17β-Dihydroxy-1,3,5(10)-estratriene 3,17-dipropionate; β-Estradiol 3,17-dipropionate; 1,3,5(10)-雌甾三烯 3,17β-二丙酸酯; 3,17β-二羟基-1,3,5(10)-雌三烯 3,17-二丙酸酯; β-雌二醇 3,17-二丙酸酯

Database IDs

• CAS Number: 113-38-2
• EC Number: 204-026-5
• MDL Number: MFCD00051146
• Beilstein Number: 3223915
• PubChem SID: 24870285; 162221626
• PubChem CID: 8225
• Chemspider ID: 7932
• Wikipedia Title: Estradiol_dipropionate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4985247
• LogD (pH = 7.4): 5.4985247
• Log P: 5.4985247
• Molar Refractivity: 107.4615 cm^3
• Polarizability: 42.64049 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: KG4725000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40-48
• Safety Statements: 22-24/25
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C24H32O4

DETAILS

Sigma Aldrich - 46554

Legal Information
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