(9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-15-{[5-(methoxycarbonyl)furan-2-yl]methyl}-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium chloride

• ChemBase ID: 189056
• Molecular Formular: C27H33ClN2O5
• Molecular Mass: 501.01432
• Monoisotopic Mass: 500.20779985
• SMILES: [N+]12([C@@H]3C4[C@@H](C5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)Cc1oc(C(=O)OC)cc1.[Cl-]
• Canonical SMILES: COC(=O)c1ccc(o1)C[N+]12[C@H](O)[C@@H](CC)[C@H]3C4[C@@H]1CC1([C@H](C2C3)N(C)c2c1cccc2)[C@H]4O.[Cl-]
• InChI: InChI=1S/C27H33N2O5.ClH/c1-4-15-16-11-19-23-27(17-7-5-6-8-18(17)28(23)2)12-20(22(16)24(27)30)29(19,25(15)31)13-14-9-10-21(34-14)26(32)33-3;/h5-10,15-16,19-20,22-25,30-31H,4,11-13H2,1-3H3;1H/q+1;/p-1/t15-,16-,19?,20-,22?,23-,24-,25+,27?,29?;/m0./s1
• InChIKey: PFCMRFZRQVWZLS-VVAOLREPSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-15-{[5-(methoxycarbonyl)furan-2-yl]methyl}-8-methyl-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-trien-15-ium chloride
• IUPAC Traditional name: (9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-15-{[5-(methoxycarbonyl)furan-2-yl]methyl}-8-methyl-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-trien-15-ium chloride

Database IDs

• PubChem SID: 164244966
• PubChem CID: 52993634

CALCULATED PROPERTIES

• Acid pKa: 12.008348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6033288
• LogD (pH = 7.4): -1.6031278
• Log P: -1.603331
• Molar Refractivity: 137.3857 cm^3
• Polarizability: 48.97714 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds