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

• ChemBase ID: 204771
• Molecular Formular: C26H37BrN2O3
• Molecular Mass: 505.48758
• Monoisotopic Mass: 504.19875505
• 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)CC1OCCCC1.[Br-]
• Canonical SMILES: CC[C@H]1[C@@H]2CC3[N+]([C@@H]1O)([C@@H]1C2[C@@H](O)C2([C@H]3N(C)c3c2cccc3)C1)CC1CCCCO1.[Br-]
• InChI: InChI=1S/C26H37N2O3.BrH/c1-3-16-17-12-20-23-26(18-9-4-5-10-19(18)27(23)2)13-21(22(17)24(26)29)28(20,25(16)30)14-15-8-6-7-11-31-15;/h4-5,9-10,15-17,20-25,29-30H,3,6-8,11-14H2,1-2H3;1H/q+1;/p-1/t15?,16-,17-,20?,21-,22?,23-,24-,25+,26?,28?;/m0./s1
• InChIKey: NZLRLGCCFZEEOT-AOQTYZRTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-(oxan-2-ylmethyl)-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)-13-ethyl-14,18-dihydroxy-8-methyl-15-(oxan-2-ylmethyl)-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: 164260681
• PubChem CID: 52993968

CALCULATED PROPERTIES

• Acid pKa: 12.013193
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.448369
• LogD (pH = 7.4): -1.4481702
• Log P: -1.4483712
• Molar Refractivity: 131.3351 cm^3
• Polarizability: 47.239773 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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