(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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

C52H87FN6O14 — CID 59667915

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59667915) has the molecular formula C52H87FN6O14 and a molecular weight of 1039.29 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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: 59667915
• Molecular Formula: C52H87FN6O14
• Molecular Weight: 1039.29 g/mol
• Exact Mass: 1038.63
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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([C@H](CF)Cc4ccc([N+](=O)[O-])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/C52H87FN6O14/c1-14-41-52(10,65)45(61)34(6)57(12)28-30(2)25-50(8,64)47(32(4)44(33(5)48(63)71-41)72-42-26-51(9,68-13)46(62)35(7)70-42)73-49-43(60)40(23-31(3)69-49)56(11)22-16-15-17-37-29-58(55-54-37)39(27-53)24-36-18-20-38(21-19-36)59(66)67/h18-21,29-35,39-47,49,60-62,64-65H,14-17,22-28H2,1-13H3/t30-,31-,32+,33-,34-,35+,39+,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1
• InChIKey: GKBIDALYONKUBH-OAQAQSKQSA-N
• XLogP: 4.55
• TPSA: 253.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.29
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59667915) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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([C@H](CF)Cc4ccc([N+](=O)[O-])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-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 GKBIDALYONKUBH-OAQAQSKQSA-N. The full InChI is InChI=1S/C52H87FN6O14/c1-14-41-52(10,65)45(61)34(6)57(12)28-30(2)25-50(8,64)47(32(4)44(33(5)48(63)71-41)72-42-26-51(9,68-13)46(62)35(7)70-42)73-49-43(60)40(23-31(3)69-49)56(11)22-16-15-17-37-29-58(55-54-37)39(27-53)24-36-18-20-38(21-19-36)59(66)67/h18-21,29-35,39-47,49,60-62,64-65H,14-17,22-28H2,1-13H3/t30-,31-,32+,33-,34-,35+,39+,40+,41-,42+,43-,44+,45-,46+,47-,49+,50-,51-,52-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 1039.29 g/mol, XLogP of 4.55, 17 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)-2-ethyl-11-[(2S,3R,4S,6R)-4-[4-[1-[(2S)-1-fluoro-3-(4-nitrophenyl)propan-2-yl]triazol-4-yl]butyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-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 59667915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).