(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

C55H91F3N6O13 — CID 59155052

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (PubChem CID 59155052) has the molecular formula C55H91F3N6O13 and a molecular weight of 1101.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
• PubChem CID: 59155052
• Molecular Formula: C55H91F3N6O13
• Molecular Weight: 1101.36 g/mol
• Exact Mass: 1100.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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](CF)[C@H](OC)c4ccc(N5CCC(F)(F)C5)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/C55H91F3N6O13/c1-15-42-54(10,70)47(66)35(6)62(12)28-31(2)25-52(8,69)49(33(4)45(34(5)50(68)75-42)76-43-26-53(9,72-14)48(67)36(7)74-43)77-51-44(65)40(24-32(3)73-51)61(11)22-20-38-29-64(60-59-38)41(27-56)46(71-13)37-16-18-39(19-17-37)63-23-21-55(57,58)30-63/h16-19,29,31-36,40-49,51,65-67,69-70H,15,20-28,30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41-,42-,43+,44-,45+,46-,47-,48+,49-,51+,52-,53-,54-/m1/s1
• InChIKey: JBNXHULRLIWKFF-SPVLLYNTSA-N
• XLogP: 4.85
• TPSA: 223.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.36
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The IUPAC name of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one (CID 59155052) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one.

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

The canonical SMILES for (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-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](CF)[C@H](OC)c4ccc(N5CCC(F)(F)C5)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)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one?

The InChIKey is JBNXHULRLIWKFF-SPVLLYNTSA-N. The full InChI is InChI=1S/C55H91F3N6O13/c1-15-42-54(10,70)47(66)35(6)62(12)28-31(2)25-52(8,69)49(33(4)45(34(5)50(68)75-42)76-43-26-53(9,72-14)48(67)36(7)74-43)77-51-44(65)40(24-32(3)73-51)61(11)22-20-38-29-64(60-59-38)41(27-56)46(71-13)37-16-18-39(19-17-37)63-23-21-55(57,58)30-63/h16-19,29,31-36,40-49,51,65-67,69-70H,15,20-28,30H2,1-14H3/t31-,32-,33+,34-,35-,36+,40+,41-,42-,43+,44-,45+,46-,47-,48+,49-,51+,52-,53-,54-/m1/s1.

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

(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one has a molecular weight of 1101.36 g/mol, XLogP of 4.85, 16 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,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-1-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-fluoro-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one is sourced from PubChem (CID 59155052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).