(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl 3-cyclopentylpropanoate

• ChemBase ID: 312941
• Molecular Formular: C26H36O3
• Molecular Mass: 396.56224
• Monoisotopic Mass: 396.26644501
• SMILES: c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCC1CCCC1)C)O
• Canonical SMILES: O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1
• InChI: InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
• InChIKey: UOACKFBJUYNSLK-XRKIENNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl 3-cyclopentylpropanoate
• IUPAC Traditional name: depofemin
• Synonyms: Estradiol Cypionate

Database IDs

• CAS Number: 313-06-4

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.488724
• LogD (pH = 7.4): 6.4882197
• Log P: 6.4887304
• Molar Refractivity: 114.8335 cm^3
• Polarizability: 45.45951 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Estrogen; progestogen Receptor

Product Information

• Salt Data: Free Base