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

• ChemBase ID: 204690
• Molecular Formular: C22H33NO4
• Molecular Mass: 375.50172
• Monoisotopic Mass: 375.24095854
• SMILES: [C@]123C4[N@+](C[C@@]([C@H]2C[C@H]4[C@@]24[C@H]1C[C@@H]([C@@H](C(=C)[C@H]2O)C4)O)(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]4C[C@@H]([C@H](C1)C(=C)[C@H]2O)O)O
• InChI: InChI=1S/C22H33NO4/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/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15?,16+,17-,18?,19+,20-,21-,22+,23-/m0/s1
• InChIKey: DEMQJEXKIJFBRD-CUOBHYOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R,8R,9R,11S,13R,16S,17R)-11-ethyl-4,7,16-trihydroxy-13-methyl-6-methylidene-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,4S,5S,7R,8R,9R,11S,13R,16S,17R)-11-ethyl-4,7,16-trihydroxy-13-methyl-6-methylidene-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: 164260600
• PubChem CID: 71753181

CALCULATED PROPERTIES

• Acid pKa: 13.9500065
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.59352416
• LogD (pH = 7.4): -0.59348947
• Log P: -0.5934889
• Molar Refractivity: 101.7335 cm^3
• Polarizability: 40.17313 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds