(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol

C54H94FN5O13S — CID 134319923

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol (PubChem CID 134319923) has the molecular formula C54H94FN5O13S and a molecular weight of 1072.43 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol
• PubChem CID: 134319923
• Molecular Formula: C54H94FN5O13S
• Molecular Weight: 1072.43 g/mol
• Exact Mass: 1071.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol
• 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)CCc3cn([C@H](CF)Cc4ccc(S(=O)(=O)CC(C)C)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/C54H94FN5O13S/c1-16-44-54(12,66)47(62)36(8)59(14)28-32(4)25-52(10,65)49(34(6)45(35(7)50(64)72-44)43-26-53(11,69-15)48(63)37(9)71-43)73-51-46(61)42(23-33(5)70-51)58(13)22-21-39-29-60(57-56-39)40(27-55)24-38-17-19-41(20-18-38)74(67,68)30-31(2)3/h17-20,29,31-37,40,42-51,61-66H,16,21-28,30H2,1-15H3/t32-,33-,34+,35-,36-,37+,40+,42+,43?,44-,45+,46-,47-,48+,49-,50?,51+,52-,53-,54-/m1/s1
• InChIKey: ONTROADJUPAMTI-ZXSWTAPBSA-N
• XLogP: 4.35
• TPSA: 238.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.43
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol (CID 134319923) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol.

What is the SMILES notation for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol?

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol 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)CCc3cn([C@H](CF)Cc4ccc(S(=O)(=O)CC(C)C)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-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol?

The InChIKey is ONTROADJUPAMTI-ZXSWTAPBSA-N. The full InChI is InChI=1S/C54H94FN5O13S/c1-16-44-54(12,66)47(62)36(8)59(14)28-32(4)25-52(10,65)49(34(6)45(35(7)50(64)72-44)43-26-53(11,69-15)48(63)37(9)71-43)73-51-46(61)42(23-33(5)70-51)58(13)22-21-39-29-60(57-56-39)40(27-55)24-38-17-19-41(20-18-38)74(67,68)30-31(2)3/h17-20,29,31-37,40,42-51,61-66H,16,21-28,30H2,1-15H3/t32-,33-,34+,35-,36-,37+,40+,42+,43?,44-,45+,46-,47-,48+,49-,50?,51+,52-,53-,54-/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-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol?

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol has a molecular weight of 1072.43 g/mol, XLogP of 4.35, 16 rotatable bonds, 6 hydrogen bond donors, and 18 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-[2-[1-[(2S)-1-fluoro-3-[4-(2-methylpropylsulfonyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-13-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecane-3,4,10,15-tetrol is sourced from PubChem (CID 134319923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).