(1S,2R,10R,11S,15S)-2,15-dimethyl-14-[(pyridin-3-yl)hydrazido]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl pyridine-3-carboxylate

• ChemBase ID: 192581
• Molecular Formular: C31H36N4O3
• Molecular Mass: 512.64254
• Monoisotopic Mass: 512.27874103
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC/C/1=N\NC(=O)c1cnccc1)C)CC(OC(=O)c1cnccc1)CC2)C
• Canonical SMILES: O=C(c1cccnc1)N/N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)OC(=O)c1cccnc1
• InChI: InChI=1S/C31H36N4O3/c1-30-13-11-23(38-29(37)21-6-4-16-33-19-21)17-22(30)7-8-24-25-9-10-27(31(25,2)14-12-26(24)30)34-35-28(36)20-5-3-15-32-18-20/h3-7,15-16,18-19,23-26H,8-14,17H2,1-2H3,(H,35,36)/b34-27+/t23?,24-,25-,26-,30-,31-/m0/s1
• InChIKey: DKNFYEFBCLXZNI-PQVSSFDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,15S)-2,15-dimethyl-14-[(pyridin-3-yl)hydrazido]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate
• IUPAC Traditional name: (1S,2R,10R,11S,15S)-2,15-dimethyl-14-(pyridin-3-ylhydrazido)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl pyridine-3-carboxylate

Database IDs

• PubChem SID: 164248491
• PubChem CID: 16397870

CALCULATED PROPERTIES

• Acid pKa: 9.669945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.692873
• LogD (pH = 7.4): 4.696905
• Log P: 4.6990466
• Molar Refractivity: 145.7606 cm^3
• Polarizability: 56.100292 Å^3
• Polar Surface Area: 93.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds