(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one

C53H86F2N6O13 — CID 58756411

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 58756411) has the molecular formula C53H86F2N6O13 and a molecular weight of 1053.30 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 58756411
• Molecular Formula: C53H86F2N6O13
• Molecular Weight: 1053.30 g/mol
• Exact Mass: 1052.62
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one
• 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)CCCCc3cn(CC4CC(c5cc(F)cc(F)c5)=NO4)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/C53H86F2N6O13/c1-14-42-53(10,67)46(63)33(6)60(12)26-29(2)24-51(8,66)48(31(4)45(32(5)49(65)71-42)72-43-25-52(9,68-13)47(64)34(7)70-43)73-50-44(62)41(19-30(3)69-50)59(11)18-16-15-17-38-27-61(58-56-38)28-39-23-40(57-74-39)35-20-36(54)22-37(55)21-35/h20-22,27,29-34,39,41-48,50,62-64,66-67H,14-19,23-26,28H2,1-13H3/t29-,30-,31+,32-,33-,34+,39?,41+,42-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1
• InChIKey: LLDXKTHGMPSRCV-YCBCUCFASA-N
• XLogP: 4.36
• TPSA: 232.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.30
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one (CID 58756411) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one 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)CCCCc3cn(CC4CC(c5cc(F)cc(F)c5)=NO4)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)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is LLDXKTHGMPSRCV-YCBCUCFASA-N. The full InChI is InChI=1S/C53H86F2N6O13/c1-14-42-53(10,67)46(63)33(6)60(12)26-29(2)24-51(8,66)48(31(4)45(32(5)49(65)71-42)72-43-25-52(9,68-13)47(64)34(7)70-43)73-50-44(62)41(19-30(3)69-50)59(11)18-16-15-17-38-27-61(58-56-38)28-39-23-40(57-74-39)35-20-36(54)22-37(55)21-35/h20-22,27,29-34,39,41-48,50,62-64,66-67H,14-19,23-26,28H2,1-13H3/t29-,30-,31+,32-,33-,34+,39?,41+,42-,43+,44-,45+,46-,47+,48-,50+,51-,52-,53-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1053.30 g/mol, XLogP of 4.36, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[4-[1-[[3-(3,5-difluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 58756411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).