2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane

C46H79F3N4O14S — CID 171573426

About 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane

2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane (PubChem CID 171573426) has the molecular formula C46H79F3N4O14S and a molecular weight of 1001.21 g/mol. Its IUPAC name is 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane.

Molecular Properties

• Compound Name: 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
• PubChem CID: 171573426
• Molecular Formula: C46H79F3N4O14S
• Molecular Weight: 1001.21 g/mol
• Exact Mass: 1000.53
• IUPAC Name: 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane
• SMILES: CCNC[C@]1(O)[C@H](C)O[C@@H](OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(O[C@@H]3O[C@H](C)C[C@H](N(C)S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)[C@H]3O)C2C)C[C@@]1(C)OC
• InChI: InChI=1S/C46H79F3N4O14S/c1-14-34-44(11,58)38(55)29(7)51-23-25(3)21-42(9,57)39(27(5)37(28(6)40(56)65-34)66-35-22-43(10,62-13)45(59,24-50-15-2)30(8)64-35)67-41-36(54)33(20-26(4)63-41)53(12)68(60,61)52-32-18-16-31(17-19-32)46(47,48)49/h16-19,25-30,33-39,41,50-52,54-55,57-59H,14-15,20-24H2,1-13H3/t25?,26-,27?,28?,29?,30+,33+,34?,35+,36-,37?,38?,39?,41+,42?,43-,44?,45+/m1/s1
• InChIKey: FAKNTBHFXOTFKL-BPZNWTBTSA-N
• XLogP: 3.28
• TPSA: 247.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.21
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?

The IUPAC name of 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane (CID 171573426) is 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane.

What is the SMILES notation for 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?

The canonical SMILES for 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane is CCNC[C@]1(O)[C@H](C)O[C@@H](OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(O[C@@H]3O[C@H](C)C[C@H](N(C)S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)[C@H]3O)C2C)C[C@@]1(C)OC.

What is the InChIKey of 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?

The InChIKey is FAKNTBHFXOTFKL-BPZNWTBTSA-N. The full InChI is InChI=1S/C46H79F3N4O14S/c1-14-34-44(11,58)38(55)29(7)51-23-25(3)21-42(9,57)39(27(5)37(28(6)40(56)65-34)66-35-22-43(10,62-13)45(59,24-50-15-2)30(8)64-35)67-41-36(54)33(20-26(4)63-41)53(12)68(60,61)52-32-18-16-31(17-19-32)46(47,48)49/h16-19,25-30,33-39,41,50-52,54-55,57-59H,14-15,20-24H2,1-13H3/t25?,26-,27?,28?,29?,30+,33+,34?,35+,36-,37?,38?,39?,41+,42?,43-,44?,45+/m1/s1.

What are the key properties of 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane?

2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane has a molecular weight of 1001.21 g/mol, XLogP of 3.28, 13 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-13-[(2R,4R,5S,6S)-5-(ethylaminomethyl)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,10-trihydroxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[[4-(trifluoromethyl)phenyl]sulfamoyl]amino]oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadecane is sourced from PubChem (CID 171573426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).