(1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-trien-15-ium

• ChemBase ID: 304560
• Molecular Formular: C22H29N2O4+
• Molecular Mass: 385.47666
• Monoisotopic Mass: 385.21273242
• SMILES: c1ccc2c(c1)[C@@]13[C@@]4(N2)[N+](CC1)(C/C(=C/C)/[C@@H](C3(CO)C(=O)OC)C[C@@H]4O)C
• Canonical SMILES: COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N+]4(C/C/2=C/C)C)c1ccccc1N3)O
• InChI: InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24?/m0/s1
• InChIKey: AFJPGVUCVDCFPM-NOSKJILUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^9,^1^5]octadeca-2,4,6-trien-15-ium
• IUPAC Traditional name: (1S,9R,10S,12S,13E)-13-ethylidene-10-hydroxy-18-(hydroxymethyl)-18-(methoxycarbonyl)-15-methyl-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^9,^1^5]octadeca-2,4,6-trien-15-ium
• Synonyms: Echitamine

Database IDs

• CAS Number: 6871-44-9

CALCULATED PROPERTIES

• Acid pKa: 12.0112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.1036003
• LogD (pH = 7.4): -3.1035626
• Log P: -3.1036007
• Molar Refractivity: 118.8576 cm^3
• Polarizability: 41.25167 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0