(9R,12R,13S,14R,16S,18S)-15-(2-ethoxy-2-oxoethyl)-13-ethyl-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase ID: 207792
• Molecular Formular: C24H33BrN2O4
• Molecular Mass: 493.43382
• Monoisotopic Mass: 492.16236955
• 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)CC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)C[N+]12[C@H](O)[C@@H](CC)[C@H]3C4[C@@H]1CC1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[Br-]
• InChI: InChI=1S/C24H33N2O4.BrH/c1-4-13-14-10-17-21-24(15-8-6-7-9-16(15)25(21)3)11-18(20(14)22(24)28)26(17,23(13)29)12-19(27)30-5-2;/h6-9,13-14,17-18,20-23,28-29H,4-5,10-12H2,1-3H3;1H/q+1;/p-1/t13-,14-,17?,18-,20?,21-,22-,23+,24?,26?;/m0./s1
• InChIKey: GRYLOGBQYDJBGX-SVDVPYIBSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-15-(2-ethoxy-2-oxoethyl)-13-ethyl-14,18-dihydroxy-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 bromide
• IUPAC Traditional name: (9R,12R,13S,14R,16S,18S)-15-(2-ethoxy-2-oxoethyl)-13-ethyl-14,18-dihydroxy-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 bromide

Database IDs

• PubChem SID: 164263702
• PubChem CID: 52994030

CALCULATED PROPERTIES

• Acid pKa: 12.006649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3308413
• LogD (pH = 7.4): -2.3306396
• Log P: -2.3308434
• Molar Refractivity: 124.0817 cm^3
• Polarizability: 44.37287 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds