(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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

C55H91F3N6O12 — CID 134395596

About (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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,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]-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 134395596) has the molecular formula C55H91F3N6O12 and a molecular weight of 1085.36 g/mol. Its IUPAC name is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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,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]-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: 134395596
• Molecular Formula: C55H91F3N6O12
• Molecular Weight: 1085.36 g/mol
• Exact Mass: 1084.66
• IUPAC Name: (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(N5CCC(F)(F)C5)cc4)nn3)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H91F3N6O12/c1-15-43-54(10,69)48(65)36(6)62(12)29-32(2)26-52(8,68)50(34(4)46(35(5)51(67)74-43)75-45-27-53(9,71-14)49(66)37(7)73-45)76-44-25-41(24-33(3)72-44)61(11)22-20-39-30-64(60-59-39)42(28-56)47(70-13)38-16-18-40(19-17-38)63-23-21-55(57,58)31-63/h16-19,30,32-37,41-50,65-66,68-69H,15,20-29,31H2,1-14H3/t32-,33-,34+,35-,36-,37+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1
• InChIKey: YFAWKMITHMRXCD-ZXTWZIDTSA-N
• XLogP: 5.88
• TPSA: 203.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.36
LogP ≤ 5	5.88
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,12S,13S,14R)-11-[(2S,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]-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,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]-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 134395596) is (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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,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]-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,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]-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]2C[C@@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(N5CCC(F)(F)C5)cc4)nn3)C[C@@H](C)O2)[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,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]-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 YFAWKMITHMRXCD-ZXTWZIDTSA-N. The full InChI is InChI=1S/C55H91F3N6O12/c1-15-43-54(10,69)48(65)36(6)62(12)29-32(2)26-52(8,68)50(34(4)46(35(5)51(67)74-43)75-45-27-53(9,71-14)49(66)37(7)73-45)76-44-25-41(24-33(3)72-44)61(11)22-20-39-30-64(60-59-39)42(28-56)47(70-13)38-16-18-40(19-17-38)63-23-21-55(57,58)31-63/h16-19,30,32-37,41-50,65-66,68-69H,15,20-29,31H2,1-14H3/t32-,33-,34+,35-,36-,37+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,52-,53-,54-/m1/s1.

What are the key properties of (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,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]-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,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]-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 1085.36 g/mol, XLogP of 5.88, 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,12S,13S,14R)-11-[(2S,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]-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 134395596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).