2-[(3-azaniumylpropyl)(2-hydroxyethyl)amino]ethan-1-ol (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carboxylate

• ChemBase ID: 208279
• Molecular Formular: C30H50N2O9
• Molecular Mass: 582.726
• Monoisotopic Mass: 582.35163119
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].[NH3+]CCCN(CCO)CCO
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C(=O)[O-].OCCN(CCC[NH3+])CCO
• InChI: InChI=1S/C23H32O7.C7H18N2O2/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27;8-2-1-3-9(4-6-10)5-7-11/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27);10-11H,1-8H2/t14-,15+,16-,17+,20+,21-,22+,23-;/m0./s1
• InChIKey: LSYXKNACPZXWOA-SLBIKWGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-azaniumylpropyl)(2-hydroxyethyl)amino]ethan-1-ol (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate
• IUPAC Traditional name: 2-[(3-ammoniopropyl)(2-hydroxyethyl)amino]ethanol (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate

Database IDs

• PubChem SID: 164264189
• PubChem CID: 16402169

CALCULATED PROPERTIES

• Acid pKa: 4.3106766
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.19601506
• LogD (pH = 7.4): -2.3502038
• Log P: 1.0269535
• Molar Refractivity: 117.6794 cm^3
• Polarizability: 42.3263 Å^3
• Polar Surface Area: 127.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds