N'-[(1Z)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethylidene]pyridine-4-carbohydrazide hydrochloride

• ChemBase ID: 183290
• Molecular Formular: C27H40ClN3O2
• Molecular Mass: 474.0784
• Monoisotopic Mass: 473.28090522
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1/C(=N\NC(=O)c1ccncc1)/C)C.Cl
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2/C(=N\NC(=O)c1ccncc1)/C)C)C.Cl
• InChI: InChI=1S/C27H39N3O2.ClH/c1-17(29-30-25(32)18-10-14-28-15-11-18)22-6-7-23-21-5-4-19-16-20(31)8-12-26(19,2)24(21)9-13-27(22,23)3;/h10-11,14-15,19-24,31H,4-9,12-13,16H2,1-3H3,(H,30,32);1H/b29-17-;/t19-,20?,21?,22?,23?,24?,26-,27+;/m0./s1
• InChIKey: WNRQPZDBTYHKTC-BZECHLGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1Z)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethylidene]pyridine-4-carbohydrazide hydrochloride
• IUPAC Traditional name: N'-[(1Z)-1-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]ethylidene]pyridine-4-carbohydrazide hydrochloride

Database IDs

• PubChem SID: 164239200
• PubChem CID: 52993300

CALCULATED PROPERTIES

• Acid pKa: 9.887009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.0452394
• LogD (pH = 7.4): 4.0453825
• Log P: 4.0466523
• Molar Refractivity: 126.3433 cm^3
• Polarizability: 49.365593 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds