(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-11-ium-11-olate

• ChemBase ID: 210096
• Molecular Formular: C22H31NO4
• Molecular Mass: 373.48584
• Monoisotopic Mass: 373.22530848
• SMILES: [C@]123C4[N+](C[C@@]([C@H]2C[C@H]4[C@@]24[C@H]1CC(=O)[C@H](C(=C)[C@H]2O)C4)(CC[C@@H]3O)C)([O-])CC
• Canonical SMILES: CC[N+]1([O-])C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O
• InChI: InChI=1S/C22H31NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16-,17+,18?,19-,20+,21+,22-,23?/m1/s1
• InChIKey: YAFVVJNTIALWDB-LQOYYTNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-11-ium-11-olate
• IUPAC Traditional name: (1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.1^5,^8.0^1,^1^0.0^2,^8.0^1^3,^1^7]nonadecan-11-ium-11-olate

Database IDs

• PubChem SID: 164266006
• PubChem CID: 71753232

CALCULATED PROPERTIES

• Acid pKa: 13.734082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20800985
• LogD (pH = 7.4): -0.20797528
• Log P: -0.20797464
• Molar Refractivity: 100.8083 cm^3
• Polarizability: 39.629894 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds