N'-[(1S,2S,7R,10R,11S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]pyridine-4-carbohydrazide

• ChemBase ID: 207904
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC3)CCCC4)C)CC2)CC/C/1=N/NC(=O)c1ccncc1)C
• Canonical SMILES: O=C(c1ccncc1)N/N=C\1/CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2
• InChI: InChI=1S/C25H35N3O/c1-24-13-4-3-5-18(24)6-7-19-20-8-9-22(25(20,2)14-10-21(19)24)27-28-23(29)17-11-15-26-16-12-17/h11-12,15-16,18-21H,3-10,13-14H2,1-2H3,(H,28,29)/b27-22-/t18-,19+,20+,21+,24+,25+/m1/s1
• InChIKey: NWHPXJRIVOPQQQ-VMLIXWHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1S,2S,7R,10R,11S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-[(1S,2S,7R,10R,11S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]pyridine-4-carbohydrazide

Database IDs

• PubChem SID: 164263814
• PubChem CID: 16401981

CALCULATED PROPERTIES

• Acid pKa: 9.882991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.212329
• LogD (pH = 7.4): 5.212436
• Log P: 5.213717
• Molar Refractivity: 115.576 cm^3
• Polarizability: 45.066322 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds