(2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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

C53H88F2N6O12 — CID 89372021

About (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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 89372021) has the molecular formula C53H88F2N6O12 and a molecular weight of 1039.31 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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: 89372021
• Molecular Formula: C53H88F2N6O12
• Molecular Weight: 1039.31 g/mol
• Exact Mass: 1038.64
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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)[C@H](OC)c4ccc(N5CC[C@H](F)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/C53H88F2N6O12/c1-13-45-53(8,66)49(63)34(5)59(10)28-31(2)22-42(62)44(25-43(33(4)51(65)73-45)71-47-26-52(7,68-12)50(64)35(6)70-47)72-46-24-40(23-32(3)69-46)58(9)20-19-38-30-61(57-56-38)41(27-54)48(67-11)36-14-16-39(17-15-36)60-21-18-37(55)29-60/h14-17,30-35,37,40-50,62-64,66H,13,18-29H2,1-12H3/t31-,32-,33-,34-,35+,37+,40+,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,52-,53-/m1/s1
• InChIKey: YKBGUQKQVRDTSH-KZUFDLEGSA-N
• XLogP: 4.94
• TPSA: 203.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.31
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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 89372021) is (2R,3S,4R,5R,8R,10R,11R,13S,14R)-2-ethyl-11-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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)[C@H](OC)c4ccc(N5CC[C@H](F)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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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 YKBGUQKQVRDTSH-KZUFDLEGSA-N. The full InChI is InChI=1S/C53H88F2N6O12/c1-13-45-53(8,66)49(63)34(5)59(10)28-31(2)22-42(62)44(25-43(33(4)51(65)73-45)71-47-26-52(7,68-12)50(64)35(6)70-47)72-46-24-40(23-32(3)69-46)58(9)20-19-38-30-61(57-56-38)41(27-54)48(67-11)36-14-16-39(17-15-36)60-21-18-37(55)29-60/h14-17,30-35,37,40-50,62-64,66H,13,18-29H2,1-12H3/t31-,32-,33-,34-,35+,37+,40+,41-,42-,43+,44-,45-,46+,47+,48-,49-,50+,52-,53-/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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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 1039.31 g/mol, XLogP of 4.94, 16 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-[(1R,2S)-3-fluoro-1-[4-[(3S)-3-fluoropyrrolidin-1-yl]phenyl]-1-methoxypropan-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 89372021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).