4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide

C52H85FN6O13S — CID 143418442

About 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide

4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide (PubChem CID 143418442) has the molecular formula C52H85FN6O13S and a molecular weight of 1053.35 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide
• PubChem CID: 143418442
• Molecular Formula: C52H85FN6O13S
• Molecular Weight: 1053.35 g/mol
• Exact Mass: 1052.59
• IUPAC Name: 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide
• SMILES: C#C[C@@]1(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(S(N)(=O)=O)cc3)nn2)C[C@@H](C)O1
• InChI: InChI=1S/C52H85FN6O13S/c1-15-42-51(10,63)46(60)34(7)58(12)28-30(3)25-52(64,16-2)48(32(5)44(33(6)49(62)71-42)41-26-50(9,68-14)47(61)35(8)70-41)72-43-24-38(23-31(4)69-43)57(11)22-21-37-29-59(56-55-37)40(27-53)45(67-13)36-17-19-39(20-18-36)73(54,65)66/h2,17-20,29-35,38,40-48,60-61,63-64H,15,21-28H2,1,3-14H3,(H2,54,65,66)/t30-,31-,32+,33-,34-,35+,38+,40-,41?,42-,43+,44?,45-,46-,47+,48-,50-,51-,52-/m1/s1
• InChIKey: NVHMXZDWANKLMC-LJALMQRHSA-N
• XLogP: 3.57
• TPSA: 250.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.35
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The IUPAC name of 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide (CID 143418442) is 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide.

What is the SMILES notation for 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The canonical SMILES for 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide is C#C[C@@]1(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(S(N)(=O)=O)cc3)nn2)C[C@@H](C)O1.

What is the InChIKey of 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

The InChIKey is NVHMXZDWANKLMC-LJALMQRHSA-N. The full InChI is InChI=1S/C52H85FN6O13S/c1-15-42-51(10,63)46(60)34(7)58(12)28-30(3)25-52(64,16-2)48(32(5)44(33(6)49(62)71-42)41-26-50(9,68-14)47(61)35(8)70-41)72-43-24-38(23-31(4)69-43)57(11)22-21-37-29-59(56-55-37)40(27-53)45(67-13)36-17-19-39(20-18-36)73(54,65)66/h2,17-20,29-35,38,40-48,60-61,63-64H,15,21-28H2,1,3-14H3,(H2,54,65,66)/t30-,31-,32+,33-,34-,35+,38+,40-,41?,42-,43+,44?,45-,46-,47+,48-,50-,51-,52-/m1/s1.

What are the key properties of 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide?

4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide has a molecular weight of 1053.35 g/mol, XLogP of 3.57, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2S)-2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10S,11R,12S,14R)-2-ethyl-10-ethynyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-3-fluoro-1-methoxypropyl]benzenesulfonamide is sourced from PubChem (CID 143418442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).