N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C47H82F3N5O13 — CID 46864939

About N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46864939) has the molecular formula C47H82F3N5O13 and a molecular weight of 982.19 g/mol. Its IUPAC name is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 46864939
• Molecular Formula: C47H82F3N5O13
• Molecular Weight: 982.19 g/mol
• Exact Mass: 981.59
• IUPAC Name: N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)c2cn(C)nc2C(F)(F)F)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C47H82F3N5O13/c1-16-33-46(10,61)38(56)29(6)54(13)23-25(2)21-44(8,60)40(27(4)35(28(5)42(59)66-33)67-34-22-45(9,62-15)39(57)30(7)65-34)68-43-36(32(53(11)12)20-26(3)64-43)63-19-17-18-51-41(58)31-24-55(14)52-37(31)47(48,49)50/h24-30,32-36,38-40,43,56-57,60-61H,16-23H2,1-15H3,(H,51,58)/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,38-,39+,40-,43+,44-,45-,46-/m1/s1
• InChIKey: UAFNGQBJMNZEAE-LVRHGDAKSA-N
• XLogP: 3.50
• TPSA: 216.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.19
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46864939) is N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OCCCNC(=O)c2cn(C)nc2C(F)(F)F)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is UAFNGQBJMNZEAE-LVRHGDAKSA-N. The full InChI is InChI=1S/C47H82F3N5O13/c1-16-33-46(10,61)38(56)29(6)54(13)23-25(2)21-44(8,60)40(27(4)35(28(5)42(59)66-33)67-34-22-45(9,62-15)39(57)30(7)65-34)68-43-36(32(53(11)12)20-26(3)64-43)63-19-17-18-51-41(58)31-24-55(14)52-37(31)47(48,49)50/h24-30,32-36,38-40,43,56-57,60-61H,16-23H2,1-15H3,(H,51,58)/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35+,36-,38-,39+,40-,43+,44-,45-,46-/m1/s1.

What are the key properties of N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 982.19 g/mol, XLogP of 3.50, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-3-yl]oxypropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46864939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).