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

C42H70FN5O10S — CID 134319979

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

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 134319979) has the molecular formula C42H70FN5O10S and a molecular weight of 856.11 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 134319979
• Molecular Formula: C42H70FN5O10S
• Molecular Weight: 856.11 g/mol
• Exact Mass: 855.48
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
• SMILES: CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@H](O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C42H70FN5O10S/c1-11-36-42(7,53)39(51)29(6)47(9)23-25(2)18-35(49)38(26(3)19-27(4)40(52)57-36)58-41-37(50)34(20-28(5)56-41)46(8)17-16-31-24-48(45-44-31)32(22-43)21-30-12-14-33(15-13-30)59(10,54)55/h12-15,24-29,32,34-39,41,49-51,53H,11,16-23H2,1-10H3/t25-,26+,27-,28-,29-,32+,34+,35-,36-,37-,38-,39-,41+,42-/m1/s1
• InChIKey: NBUDTDYPIBUBQD-FFZCCFCLSA-N
• XLogP: 2.98
• TPSA: 197.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.11
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 134319979) is (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)Cc4ccc(S(C)(=O)=O)cc4)nn3)[C@H]2O)[C@H](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,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is NBUDTDYPIBUBQD-FFZCCFCLSA-N. The full InChI is InChI=1S/C42H70FN5O10S/c1-11-36-42(7,53)39(51)29(6)47(9)23-25(2)18-35(49)38(26(3)19-27(4)40(52)57-36)58-41-37(50)34(20-28(5)56-41)46(8)17-16-31-24-48(45-44-31)32(22-43)21-30-12-14-33(15-13-30)59(10,54)55/h12-15,24-29,32,34-39,41,49-51,53H,11,16-23H2,1-10H3/t25-,26+,27-,28-,29-,32+,34+,35-,36-,37-,38-,39-,41+,42-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 856.11 g/mol, XLogP of 2.98, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-11-[(2S,3R,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-(4-methylsulfonylphenyl)propan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-3,5,6,8,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 134319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).