(1S,2R,10R,11S,14S,15S)-14,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 159391
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(C)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@]1(C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C21H30O3/c1-13(22)24-21(3)11-9-19-18-6-4-14-12-15(23)5-7-16(14)17(18)8-10-20(19,21)2/h12,16-19H,4-11H2,1-3H3/t16-,17+,18+,19-,20-,21-/m0/s1
• InChIKey: PPVVBFLQFMBPFG-XUDSTZEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-14,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-14,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: (17β)-17-(Acetyloxy)-17-methyl-estr-4-en-3-one; 17β-Hydroxy-17-methyl-Estr-4-en-3-one Acetate; 17-O-Acetyl Normethandrone

Database IDs

• CAS Number: 36083-56-4
• PubChem SID: 162253526
• PubChem CID: 23618543

CALCULATED PROPERTIES

• Acid pKa: 19.27875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7870781
• LogD (pH = 7.4): 3.7870781
• Log P: 3.7870781
• Molar Refractivity: 93.7444 cm^3
• Polarizability: 37.086353 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 91-93°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A187305

protected derivative of Normethandrone