methyl (1S,10R,12S,19S)-4-(acetyloxy)-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

• ChemBase ID: 304809
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(ccc2c(c1)[C@@]13[C@](C(=O)N2)(C(=O)OC)C[C@]2([C@@H]1N(CC=C2)CC3)C=C)OC(=O)C
• Canonical SMILES: COC(=O)[C@@]12C[C@]3([C@H]4[C@@]2(CCN4CC=C3)c2c(NC1=O)ccc(c2)OC(=O)C)C=C
• InChI: InChI=1S/C23H24N2O5/c1-4-21-8-5-10-25-11-9-22(18(21)25)16-12-15(30-14(2)26)6-7-17(16)24-19(27)23(22,13-21)20(28)29-3/h4-8,12,18H,1,9-11,13H2,2-3H3,(H,24,27)/t18-,21-,22+,23+/m0/s1
• InChIKey: WNMYJNHYRVHLTP-XSEFMFLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,10R,12S,19S)-4-(acetyloxy)-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.0^1,^1^0.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• IUPAC Traditional name: methyl (1S,10R,12S,19S)-4-(acetyloxy)-12-ethenyl-9-oxo-8,16-diazapentacyclo[10.6.1.0^1,^1^0.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,13-tetraene-10-carboxylate
• Synonyms: NPD-N; 10-Acetoxyscandine

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 13.273037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6372114
• LogD (pH = 7.4): 1.1206023
• Log P: 1.7813545
• Molar Refractivity: 111.5601 cm^3
• Polarizability: 42.489727 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder