N'-[(2S,7S,15S)-2,15-dimethyl-14-[(pyridin-4-yl)hydrazido]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ylidene]pyridine-4-carbohydrazide

• ChemBase ID: 186702
• Molecular Formular: C31H38N6O2
• Molecular Mass: 526.67242
• Monoisotopic Mass: 526.30562449
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=O)c5ccncc5)/CC4)(CC3)C)CC[C@H]1C/C(=N\NC(=O)c1ccncc1)/CC2)C
• Canonical SMILES: O=C(c1ccncc1)N/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=O)c1ccncc1)C)C
• InChI: InChI=1S/C31H38N6O2/c1-30-13-7-23(34-36-28(38)20-9-15-32-16-10-20)19-22(30)3-4-24-25-5-6-27(31(25,2)14-8-26(24)30)35-37-29(39)21-11-17-33-18-12-21/h9-12,15-18,22,24-26H,3-8,13-14,19H2,1-2H3,(H,36,38)(H,37,39)/t22-,24?,25?,26?,30-,31-/m0/s1
• InChIKey: LTANJFVUAIWDNA-LONZJLCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2S,7S,15S)-2,15-dimethyl-14-[(pyridin-4-yl)hydrazido]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-[(2S,7S,15S)-2,15-dimethyl-14-(pyridin-4-ylhydrazido)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ylidene]pyridine-4-carbohydrazide

Database IDs

• PubChem SID: 164242612
• PubChem CID: 16396644

CALCULATED PROPERTIES

• Acid pKa: 9.584031
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.091439
• LogD (pH = 7.4): 4.0916634
• Log P: 4.0942135
• Molar Refractivity: 149.654 cm^3
• Polarizability: 57.322742 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds