(1S,2R,5S,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-yl propanoate

• ChemBase ID: 129129
• Molecular Formular: C23H36O3
• Molecular Mass: 360.53014
• Monoisotopic Mass: 360.26644501
• SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(CC)O)C
• Canonical SMILES: CCC(=O)O[C@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)CC)C
• InChI: InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1
• InChIKey: ODOMHABFTBNARE-JSDYAUHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-yl propanoate
• IUPAC Traditional name: propetandrol
• Synonyms: 3β-(Propionyloxy)-17β-hydroxy-17α-ethylestr-4-ene; Propetandrol

Database IDs

• CAS Number: 3638-82-2
• PubChem SID: 162223428
• PubChem CID: 20055548
• Wikipedia Title: Propetandrol

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5987973
• LogD (pH = 7.4): 4.598798
• Log P: 4.598798
• Molar Refractivity: 103.7927 cm^3
• Polarizability: 41.31738 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true