(1R,9R,12S,13S,14R,16S,17R,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-(4-methylpent-3-en-1-yl)-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase ID: 208482
• Molecular Formular: C26H37BrN2O2
• Molecular Mass: 489.48818
• Monoisotopic Mass: 488.20384043
• SMILES: [N+]12([C@@H]3[C@@H]4[C@@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)CCC=C(C)C.[Br-]
• Canonical SMILES: CC[C@H]1[C@H]2CC3[N+]([C@@H]1O)([C@@H]1[C@@H]2[C@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1)CCC=C(C)C.[Br-]
• InChI: InChI=1S/C26H37N2O2.BrH/c1-5-16-17-13-20-23-26(18-10-6-7-11-19(18)27(23)4)14-21(22(17)24(26)29)28(20,25(16)30)12-8-9-15(2)3;/h6-7,9-11,16-17,20-25,29-30H,5,8,12-14H2,1-4H3;1H/q+1;/p-1/t16-,17+,20?,21-,22+,23-,24+,25+,26+,28?;/m0./s1
• InChIKey: UEKMOHBPPJBTSB-FDFDSQHOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,17R,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-(4-methylpent-3-en-1-yl)-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: (1R,9R,12S,13S,14R,16S,17R,18R)-13-ethyl-14,18-dihydroxy-8-methyl-15-(4-methylpent-3-en-1-yl)-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: 164264392
• PubChem CID: 52994057

CALCULATED PROPERTIES

• Acid pKa: 12.014384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6616194
• LogD (pH = 7.4): -0.6614212
• Log P: -0.6616215
• Molar Refractivity: 132.3526 cm^3
• Polarizability: 47.03822 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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