[(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate

• ChemBase ID: 199950
• Molecular Formular: C32H46N2O8
• Molecular Mass: 586.71624
• Monoisotopic Mass: 586.32541644
• SMILES: [C@@]12([C@@]3([C@@H]4[C@H]([C@@]56C1N(C[C@]([C@H]5[C@@H]2OC)(COC(=O)c1c(N)cccc1)CC[C@@H]6OC)CC)C[C@@H]([C@@H]4OC)[C@H](C3)OC)O)O
• Canonical SMILES: CO[C@H]1[C@@H]2[C@]3(CC[C@@H]([C@@]42C([C@]1(O)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)N(C3)CC)OC)COC(=O)c1ccccc1N
• InChI: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23?,24+,25?,26+,28?,29+,30-,31+,32+/m1/s1
• InChIKey: NNDHDYDFEDRMGH-UQYSQMPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-aminobenzoate
• IUPAC Traditional name: [(1S,2R,3R,4S,5R,6S,8R,9R,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl]methyl 2-aminobenzoate

Database IDs

• PubChem SID: 164255860
• PubChem CID: 10962977

CALCULATED PROPERTIES

• Acid pKa: 12.220557
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -2.5431652
• LogD (pH = 7.4): -1.4069742
• Log P: 0.88136375
• Molar Refractivity: 154.8374 cm^3
• Polarizability: 61.313873 Å^3
• Polar Surface Area: 132.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds