(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one

C53H91N5O14S — CID 163978426

About (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 163978426) has the molecular formula C53H91N5O14S and a molecular weight of 1054.40 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 163978426
• Molecular Formula: C53H91N5O14S
• Molecular Weight: 1054.40 g/mol
• Exact Mass: 1053.63
• IUPAC Name: (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-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)CCc3cn([C@@H](CO)[C@@H](O)c4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](C)[C@]1(C)O
• InChI: InChI=1S/C53H91N5O14S/c1-17-42-53(12,64)34(6)35(7)57(14)27-30(2)25-51(9,10)48(32(4)46(33(5)49(63)70-42)71-43-26-52(11,67-15)47(62)36(8)69-43)72-50-45(61)40(24-31(3)68-50)56(13)23-22-38-28-58(55-54-38)41(29-59)44(60)37-18-20-39(21-19-37)73(16,65)66/h18-21,28,30-36,40-48,50,59-62,64H,17,22-27,29H2,1-16H3/t30-,31-,32+,33-,34-,35-,36+,40+,41+,42-,43+,44+,45-,46+,47+,48-,50+,52-,53+/m1/s1
• InChIKey: SWFKHBQLEUTMNH-BCYSYXMJSA-N
• XLogP: 4.33
• TPSA: 244.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.40
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 163978426) is (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one.

What is the SMILES notation for (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one?

The canonical SMILES for (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-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)CCc3cn([C@@H](CO)[C@@H](O)c4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)C(C)(C)C[C@@H](C)CN(C)[C@H](C)[C@@H](C)[C@]1(C)O.

What is the InChIKey of (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is SWFKHBQLEUTMNH-BCYSYXMJSA-N. The full InChI is InChI=1S/C53H91N5O14S/c1-17-42-53(12,64)34(6)35(7)57(14)27-30(2)25-51(9,10)48(32(4)46(33(5)49(63)70-42)71-43-26-52(11,67-15)47(62)36(8)69-43)72-50-45(61)40(24-31(3)68-50)56(13)23-22-38-28-58(55-54-38)41(29-59)44(60)37-18-20-39(21-19-37)73(16,65)66/h18-21,28,30-36,40-48,50,59-62,64H,17,22-27,29H2,1-16H3/t30-,31-,32+,33-,34-,35-,36+,40+,41+,42-,43+,44+,45-,46+,47+,48-,50+,52-,53+/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one?

(2R,3S,4R,5R,8R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1054.40 g/mol, XLogP of 4.33, 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,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1S,2S)-1,3-dihydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4,5,6,8,10,10,12,14-nonamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 163978426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).