(1R,10S,12R,13E,16S,18R)-18-(acetyloxy)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-15-ium-15-olate

• ChemBase ID: 305937
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1ccc2c(c1)[C@@]13C(=N2)[C@H]2[N+]4([C@@H](C1)C([C@@H](C2)/C(=C\C)/C4)[C@H]3OC(=O)C)[O-]
• Canonical SMILES: C/C=C\1/C[N+]2([O-])[C@@H]3C4[C@H]1C[C@H]2C1=Nc2c([C@]1([C@@H]4OC(=O)C)C3)cccc2
• InChI: InChI=1S/C21H22N2O3/c1-3-12-10-23(25)16-8-13(12)18-17(23)9-21(20(18)26-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+,23?/m0/s1
• InChIKey: SYZGOUOZLCZRJD-HKBIHHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,10S,12R,13E,16S,18R)-18-(acetyloxy)-13-ethylidene-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6,8-tetraen-15-ium-15-olate
• IUPAC Traditional name: (1R,10S,12R,13E,16S,18R)-18-(acetyloxy)-13-ethylidene-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6,8-tetraen-15-ium-15-olate
• Synonyms: Alstoyunine E

Database IDs

• CAS Number: 1188932-15-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6451509
• LogD (pH = 7.4): 1.6477312
• Log P: 1.6477642
• Molar Refractivity: 99.2788 cm^3
• Polarizability: 37.20041 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder