(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

C52H84FN7O11 — CID 89372217

About (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 89372217) has the molecular formula C52H84FN7O11 and a molecular weight of 1002.28 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 89372217
• Molecular Formula: C52H84FN7O11
• Molecular Weight: 1002.28 g/mol
• Exact Mass: 1001.62
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-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[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)Cc4ccc(-c5cnn(C)c5)cc4)nn3)C[C@@H](C)O2)[C@H](O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C52H84FN7O11/c1-13-45-52(8,65)48(62)34(5)58(10)28-31(2)20-42(61)44(24-43(33(4)50(64)71-45)69-47-25-51(7,66-12)49(63)35(6)68-47)70-46-23-40(21-32(3)67-46)57(9)19-18-39-30-60(56-55-39)41(26-53)22-36-14-16-37(17-15-36)38-27-54-59(11)29-38/h14-17,27,29-35,40-49,61-63,65H,13,18-26,28H2,1-12H3/t31-,32-,33-,34-,35+,40+,41+,42-,43+,44-,45-,46+,47+,48-,49+,51-,52-/m1/s1
• InChIKey: MLSCUJGRJSOPQV-CVOJTCRUSA-N
• XLogP: 4.65
• TPSA: 208.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.28
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 89372217) is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-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[C@@H](O[C@H]2C[C@@H](N(C)CCc3cn([C@H](CF)Cc4ccc(-c5cnn(C)c5)cc4)nn3)C[C@@H](C)O2)[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,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is MLSCUJGRJSOPQV-CVOJTCRUSA-N. The full InChI is InChI=1S/C52H84FN7O11/c1-13-45-52(8,65)48(62)34(5)58(10)28-31(2)20-42(61)44(24-43(33(4)50(64)71-45)69-47-25-51(7,66-12)49(63)35(6)68-47)70-46-23-40(21-32(3)67-46)57(9)19-18-39-30-60(56-55-39)41(26-53)22-36-14-16-37(17-15-36)38-27-54-59(11)29-38/h14-17,27,29-35,40-49,61-63,65H,13,18-26,28H2,1-12H3/t31-,32-,33-,34-,35+,40+,41+,42-,43+,44-,45-,46+,47+,48-,49+,51-,52-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1002.28 g/mol, XLogP of 4.65, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(2S)-1-fluoro-3-[4-(1-methylpyrazol-4-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,14-pentamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 89372217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).