(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase ID: 306329
• Molecular Formular: C29H39NO7
• Molecular Mass: 513.62246
• Monoisotopic Mass: 513.27265259
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)CO
• Canonical SMILES: CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4C2[C@H](O)[C@@H]1[C@@](CN4CC)(CO)CC[C@@H]3O)OC(=O)c1ccccc1
• InChI: InChI=1S/C29H39NO7/c1-3-30-13-27(14-31)10-9-19(32)29-17-11-16-18(36-2)12-28(35,21(25(29)30)22(33)24(27)29)20(17)23(16)37-26(34)15-7-5-4-6-8-15/h4-8,16-25,31-33,35H,3,9-14H2,1-2H3/t16-,17-,18+,19+,20-,21?,22+,23+,24-,25-,27+,28-,29+/m1/s1
• InChIKey: DGKLDJINLBMVKG-UCMVTQMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC Traditional name: (1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-13-(hydroxymethyl)-6-methoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• Synonyms: BBP03149

CALCULATED PROPERTIES

• Acid pKa: 13.812632
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.3602147
• LogD (pH = 7.4): -1.8203582
• Log P: -0.108737715
• Molar Refractivity: 134.5887 cm^3
• Polarizability: 53.793396 Å^3
• Polar Surface Area: 119.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder