15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl propanoate

• ChemBase ID: 105492
• Molecular Formular: C24H32O4
• Molecular Mass: 384.50848
• Monoisotopic Mass: 384.2300595
• SMILES: CCC(=O)OC1CCC2C3CCc4c(ccc(OC(=O)CC)c4)C3CCC12C
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OC(=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
• InChIKey: JQIYNMYZKRGDFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl propanoate
• IUPAC Traditional name: 15-methyl-5-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl propanoate
• Synonyms: β-ESTRADIOL DIPROPIONATE

Database IDs

• CAS Number: 113-38-2
• EC Number: 204-026-5
• PubChem SID: 162093840
• PubChem CID: 3265

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

• Storage Condition: Room Temperature (15-30°C)
• RTECS: KG4725000

DETAILS

MP Biomedicals - 02190413

Crystalline