5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide

C59H91FN6O14 — CID 89225295

IUPAC5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H]2C(N)CNC(C)([C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)[C@H]2O)[C@H](C)[C@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C59H91FN6O14/c1-14-43-51-38(24-46(68)79-51)33(5)59(9)30(2)25-58(8,75-13)53(48(39(61)29-64-59)47(32(4)55(72)78-43)44-26-57(7,74-12)52(70)34(6)77-44)80-56-49(69)42(23-31(3)76-56)66(10)22-21-45(67)65-41(27-60)50(73-11)36-17-15-35(16-18-36)37-19-20-40(54(62)71)63-28-37/h15-20,28,30-34,38-39,41-44,47-53,56,64,69-70H,14,21-27,29,61H2,1-13H3,(H2,62,71)(H,65,67)/t30-,31-,32-,33-,34+,38-,39?,41-,42+,43-,44?,47?,48+,49-,50-,51+,52+,53-,56+,57-,58-,59?/m1/s1
InChIKeyDIGIYSJRGGVHKG-QUFUUJIHSA-N
MW1127.40 g/mol
LogP4.40
Rot. Bonds17

About 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide

5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide (PubChem CID 89225295) has the molecular formula C59H91FN6O14 and a molecular weight of 1127.40 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide
PubChem CID89225295
Molecular FormulaC59H91FN6O14
Molecular Weight1127.40 g/mol
Exact Mass1126.66
IUPAC Name5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H]2C(N)CNC(C)([C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)[C@H]2O)[C@H](C)[C@H]2CC(=O)O[C@@H]21
InChIInChI=1S/C59H91FN6O14/c1-14-43-51-38(24-46(68)79-51)33(5)59(9)30(2)25-58(8,75-13)53(48(39(61)29-64-59)47(32(4)55(72)78-43)44-26-57(7,74-12)52(70)34(6)77-44)80-56-49(69)42(23-31(3)76-56)66(10)22-21-45(67)65-41(27-60)50(73-11)36-17-15-35(16-18-36)37-19-20-40(54(62)71)63-28-37/h15-20,28,30-34,38-39,41-44,47-53,56,64,69-70H,14,21-27,29,61H2,1-13H3,(H2,62,71)(H,65,67)/t30-,31-,32-,33-,34+,38-,39?,41-,42+,43-,44?,47?,48+,49-,50-,51+,52+,53-,56+,57-,58-,59?/m1/s1
InChIKeyDIGIYSJRGGVHKG-QUFUUJIHSA-N
XLogP4.40
TPSA274.81 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.40
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide (CID 89225295) is 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)C(C2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H]2C(N)CNC(C)([C@H](C)C[C@@](C)(OC)[C@@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)CCC(=O)N[C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)[C@H]2O)[C@H](C)[C@H]2CC(=O)O[C@@H]21.
What is the InChIKey of 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The InChIKey is DIGIYSJRGGVHKG-QUFUUJIHSA-N. The full InChI is InChI=1S/C59H91FN6O14/c1-14-43-51-38(24-46(68)79-51)33(5)59(9)30(2)25-58(8,75-13)53(48(39(61)29-64-59)47(32(4)55(72)78-43)44-26-57(7,74-12)52(70)34(6)77-44)80-56-49(69)42(23-31(3)76-56)66(10)22-21-45(67)65-41(27-60)50(73-11)36-17-15-35(16-18-36)37-19-20-40(54(62)71)63-28-37/h15-20,28,30-34,38-39,41-44,47-53,56,64,69-70H,14,21-27,29,61H2,1-13H3,(H2,62,71)(H,65,67)/t30-,31-,32-,33-,34+,38-,39?,41-,42+,43-,44?,47?,48+,49-,50-,51+,52+,53-,56+,57-,58-,59?/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide has a molecular weight of 1127.40 g/mol, XLogP of 4.40, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S)-2-[3-[[(2S,3R,4S,6R)-2-[[(2R,3R,7S,8R,11R,13R,14R,15R,17R)-20-amino-8-ethyl-12-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-15-methoxy-1,2,11,15,17-pentamethyl-5,10-dioxo-6,9-dioxa-18-azatricyclo[11.4.3.03,7]icosan-14-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]propanoylamino]-3-fluoro-1-methoxypropyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 89225295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).