ethyl 2-[(1S,2R,5S,10R,11S,14E,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-ylidene]-2-cyanoacetate

• ChemBase ID: 119279
• Molecular Formular: C26H35NO4
• Molecular Mass: 425.5604
• Monoisotopic Mass: 425.25660861
• SMILES: C\1(=C(\C(=O)OCC)/C#N)/[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@@H](OC(=O)C)CC4)C)CC2)CC1)C
• Canonical SMILES: CCOC(=O)/C(=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C)/C#N
• InChI: InChI=1S/C26H35NO4/c1-5-30-24(29)20(15-27)22-9-8-21-19-7-6-17-14-18(31-16(2)28)10-12-25(17,3)23(19)11-13-26(21,22)4/h6,18-19,21,23H,5,7-14H2,1-4H3/b22-20+/t18-,19-,21-,23-,25-,26-/m0/s1
• InChIKey: VNWWMZKAASJVJP-QUBJTGISSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1S,2R,5S,10R,11S,14E,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-[(1S,2R,5S,10R,11S,14E,15S)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-ylidene]-2-cyanoacetate
• Synonyms: (E)-ethyl 2-((3S,8R,9S,10R,13S,14S)-3-acetoxy-10,13-dimethyl-3,4,7,8,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17(2H,10H,14H)-ylidene)-2-cyanoacetate

Database IDs

• PubChem SID: 162107472
• PubChem CID: 1803817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3835196
• LogD (pH = 7.4): 4.3835196
• Log P: 4.3835196
• Molar Refractivity: 119.3302 cm^3
• Polarizability: 46.593002 Å^3
• Polar Surface Area: 76.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true