(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C51H84F3N5O11 — CID 163569169

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163569169) has the molecular formula C51H84F3N5O11 and a molecular weight of 1000.25 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163569169
• Molecular Formula: C51H84F3N5O11
• Molecular Weight: 1000.25 g/mol
• Exact Mass: 999.61
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[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)CCCc3cn(CCc4ccc(C(F)(F)F)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H84F3N5O11/c1-14-40-50(10,65)43(61)33(6)58(12)27-29(2)25-48(8,64)45(31(4)41(32(5)46(63)69-40)39-26-49(9,66-13)44(62)34(7)68-39)70-47-42(60)38(24-30(3)67-47)57(11)22-15-16-37-28-59(56-55-37)23-21-35-17-19-36(20-18-35)51(52,53)54/h17-20,28-34,38-45,47,60-62,64-65H,14-16,21-27H2,1-13H3/t29-,30-,31+,32-,33-,34+,38+,39?,40-,41+,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1
• InChIKey: FXTQPAOGQCHVCP-ALUHVNHISA-N
• XLogP: 5.03
• TPSA: 201.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.25
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 163569169) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)[C@@H](C2C[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)CCCc3cn(CCc4ccc(C(F)(F)F)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is FXTQPAOGQCHVCP-ALUHVNHISA-N. The full InChI is InChI=1S/C51H84F3N5O11/c1-14-40-50(10,65)43(61)33(6)58(12)27-29(2)25-48(8,64)45(31(4)41(32(5)46(63)69-40)39-26-49(9,66-13)44(62)34(7)68-39)70-47-42(60)38(24-30(3)67-47)57(11)22-15-16-37-28-59(56-55-37)23-21-35-17-19-36(20-18-35)51(52,53)54/h17-20,28-34,38-45,47,60-62,64-65H,14-16,21-27H2,1-13H3/t29-,30-,31+,32-,33-,34+,38+,39?,40-,41+,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1000.25 g/mol, XLogP of 5.03, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl-[3-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]triazol-4-yl]propyl]amino]oxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163569169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).