(1R,11S,17S)-12-ethylidene-10-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene

• ChemBase ID: 187903
• Molecular Formular: C25H26N4
• Molecular Mass: 382.50074
• Monoisotopic Mass: 382.21574685
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/CN([C@H]1C4)CC3)/C=N/Nc1ccccc1)Nc1c2cccc1
• Canonical SMILES: C/C=C/1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3Nc1c4cccc1)/C=N/Nc1ccccc1
• InChI: InChI=1S/C25H26N4/c1-2-17-16-29-13-12-25-21-10-6-7-11-22(21)27-24(25)20(19(17)14-23(25)29)15-26-28-18-8-4-3-5-9-18/h2-11,15,19,23,27-28H,12-14,16H2,1H3/b17-2?,26-15+/t19?,23-,25+/m0/s1
• InChIKey: OJZNJHNPLYYHOW-ITVHHEJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,17S)-12-ethylidene-10-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene
• IUPAC Traditional name: (1R,11S,17S)-12-ethylidene-10-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraene

Database IDs

• PubChem SID: 164243813
• PubChem CID: 71753117

CALCULATED PROPERTIES

• Acid pKa: 6.8907537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8930404
• LogD (pH = 7.4): -0.49606237
• Log P: 3.5076764
• Molar Refractivity: 122.6509 cm^3
• Polarizability: 45.0317 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds