(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

C60H94FN9O14 — CID 89243634

IUPAC(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[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(-n5ccnn5)cc4)nn3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN3CCOCC3)C(=O)O[C@]12C
InChIInChI=1S/C60H94FN9O14/c1-15-47-60(10)53(68(57(74)84-60)25-24-67-26-28-78-29-27-67)38(4)50(71)36(2)32-59(9,77-14)55(39(5)51(40(6)56(73)81-47)82-49-33-58(8,76-13)54(72)41(7)80-49)83-48-31-45(30-37(3)79-48)66(11)22-20-43-35-70(65-63-43)46(34-61)52(75-12)42-16-18-44(19-17-42)69-23-21-62-64-69/h16-19,21,23,35-41,45-49,51-55,72H,15,20,22,24-34H2,1-14H3/t36-,37-,38+,39+,40-,41+,45+,46-,47-,48+,49+,51+,52-,53-,54+,55-,58-,59-,60-/m1/s1
InChIKeyYZUPVXLUBZPFJL-ZRLBWSETSA-N
MW1184.46 g/mol
LogP5.95
Rot. Bonds20

About (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione

(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (PubChem CID 89243634) has the molecular formula C60H94FN9O14 and a molecular weight of 1184.46 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
PubChem CID89243634
Molecular FormulaC60H94FN9O14
Molecular Weight1184.46 g/mol
Exact Mass1183.69
IUPAC Name(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione
SMILESCC[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(-n5ccnn5)cc4)nn3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN3CCOCC3)C(=O)O[C@]12C
InChIInChI=1S/C60H94FN9O14/c1-15-47-60(10)53(68(57(74)84-60)25-24-67-26-28-78-29-27-67)38(4)50(71)36(2)32-59(9,77-14)55(39(5)51(40(6)56(73)81-47)82-49-33-58(8,76-13)54(72)41(7)80-49)83-48-31-45(30-37(3)79-48)66(11)22-20-43-35-70(65-63-43)46(34-61)52(75-12)42-16-18-44(19-17-42)69-23-21-62-64-69/h16-19,21,23,35-41,45-49,51-55,72H,15,20,22,24-34H2,1-14H3/t36-,37-,38+,39+,40-,41+,45+,46-,47-,48+,49+,51+,52-,53-,54+,55-,58-,59-,60-/m1/s1
InChIKeyYZUPVXLUBZPFJL-ZRLBWSETSA-N
XLogP5.95
TPSA234.88 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001184.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Analyze (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The IUPAC name of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione (CID 89243634) is (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione.
What is the SMILES notation for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The canonical SMILES for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione 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(-n5ccnn5)cc4)nn3)C[C@@H](C)O2)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCN3CCOCC3)C(=O)O[C@]12C.
What is the InChIKey of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
The InChIKey is YZUPVXLUBZPFJL-ZRLBWSETSA-N. The full InChI is InChI=1S/C60H94FN9O14/c1-15-47-60(10)53(68(57(74)84-60)25-24-67-26-28-78-29-27-67)38(4)50(71)36(2)32-59(9,77-14)55(39(5)51(40(6)56(73)81-47)82-49-33-58(8,76-13)54(72)41(7)80-49)83-48-31-45(30-37(3)79-48)66(11)22-20-43-35-70(65-63-43)46(34-61)52(75-12)42-16-18-44(19-17-42)69-23-21-62-64-69/h16-19,21,23,35-41,45-49,51-55,72H,15,20,22,24-34H2,1-14H3/t36-,37-,38+,39+,40-,41+,45+,46-,47-,48+,49+,51+,52-,53-,54+,55-,58-,59-,60-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione?
(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione has a molecular weight of 1184.46 g/mol, XLogP of 5.95, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-2-ethyl-8-[(2S,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(triazol-1-yl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-6-methyloxan-2-yl]oxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-(2-morpholin-4-ylethyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,12,16-trione is sourced from PubChem (CID 89243634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).