(1S,2R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl heptanoate

• ChemBase ID: 128660
• Molecular Formular: C27H38O3
• Molecular Mass: 410.58882
• Monoisotopic Mass: 410.28209508
• SMILES: CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1C2CCC2=CC(=O)CC[C@H]12)C)C#C
• Canonical SMILES: CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1C2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23?,24-,26-,27-/m0/s1
• InChIKey: APTGJECXMIKIET-NPQQHUBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl heptanoate
• IUPAC Traditional name: norethindrone enanthate
• Synonyms: Norethindrone enanthate

Database IDs

• CAS Number: 3836-23-5
• Beilstein Number: 3176529
• PubChem SID: 162222967
• PubChem CID: 19688
• Wikipedia Title: Norethindrone_enanthate

CALCULATED PROPERTIES

• Acid pKa: 19.278292
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.1371636
• LogD (pH = 7.4): 6.1371636
• Log P: 6.1371636
• Molar Refractivity: 119.6069 cm^3
• Polarizability: 47.04211 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false