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

• ChemBase ID: 306273
• Molecular Formular: C31H43NO7
• Molecular Mass: 541.67562
• Monoisotopic Mass: 541.30395272
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)O
• InChI: InChI=1S/C31H43NO7/c1-5-32-15-29(16-36-2)12-11-21(33)31-19-13-18-20(37-3)14-30(35,23(27(31)32)25(38-4)26(29)31)22(19)24(18)39-28(34)17-9-7-6-8-10-17/h6-10,18-27,33,35H,5,11-16H2,1-4H3/t18-,19-,20+,21+,22-,23?,24+,25+,26-,27-,29+,30-,31+/m1/s1
• InChIKey: GDNPLILPTBDDEP-WAFIBSPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-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-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-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: 14-Benzoylneoline

Database IDs

• CAS Number: 99633-05-3

CALCULATED PROPERTIES

• Acid pKa: 13.943069
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2671552
• LogD (pH = 7.4): -1.2430874
• Log P: 1.1775153
• Molar Refractivity: 144.0911 cm^3
• Polarizability: 57.6065 Å^3
• Polar Surface Area: 97.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder