(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C57H88FN5O15 — CID 59155273

IUPAC(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
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]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5ccc(CO)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C57H88FN5O15/c1-15-44-57(10,70)50(67)33(4)46(65)31(2)25-56(9,73-14)52(34(5)48(35(6)53(69)76-44)77-45-26-55(8,72-13)51(68)36(7)75-45)78-54-47(66)42(24-32(3)74-54)62(11)23-22-40-29-63(61-60-40)43(27-58)49(71-12)38-18-16-37(17-19-38)39-20-21-41(30-64)59-28-39/h16-21,28-29,31-36,42-45,47-52,54,64,66-68,70H,15,22-27,30H2,1-14H3/t31-,32-,33+,34+,35-,36+,42+,43-,44-,45+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1
InChIKeySBSINPQTRBJWQV-SJYVDIRKSA-N
MW1102.35 g/mol
LogP5.10
Rot. Bonds18

About (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 59155273) has the molecular formula C57H88FN5O15 and a molecular weight of 1102.35 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID59155273
Molecular FormulaC57H88FN5O15
Molecular Weight1102.35 g/mol
Exact Mass1101.63
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
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]2O[C@H](C)C[C@H](N(C)CCc3cn([C@H](CF)[C@H](OC)c4ccc(-c5ccc(CO)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C57H88FN5O15/c1-15-44-57(10,70)50(67)33(4)46(65)31(2)25-56(9,73-14)52(34(5)48(35(6)53(69)76-44)77-45-26-55(8,72-13)51(68)36(7)75-45)78-54-47(66)42(24-32(3)74-54)62(11)23-22-40-29-63(61-60-40)43(27-58)49(71-12)38-18-16-37(17-19-38)39-20-21-41(30-64)59-28-39/h16-21,28-29,31-36,42-45,47-52,54,64,66-68,70H,15,22-27,30H2,1-14H3/t31-,32-,33+,34+,35-,36+,42+,43-,44-,45+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1
InChIKeySBSINPQTRBJWQV-SJYVDIRKSA-N
XLogP5.10
TPSA255.97 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.35
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 59155273) is (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione 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(-c5ccc(CO)nc5)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is SBSINPQTRBJWQV-SJYVDIRKSA-N. The full InChI is InChI=1S/C57H88FN5O15/c1-15-44-57(10,70)50(67)33(4)46(65)31(2)25-56(9,73-14)52(34(5)48(35(6)53(69)76-44)77-45-26-55(8,72-13)51(68)36(7)75-45)78-54-47(66)42(24-32(3)74-54)62(11)23-22-40-29-63(61-60-40)43(27-58)49(71-12)38-18-16-37(17-19-38)39-20-21-41(30-64)59-28-39/h16-21,28-29,31-36,42-45,47-52,54,64,66-68,70H,15,22-27,30H2,1-14H3/t31-,32-,33+,34+,35-,36+,42+,43-,44-,45+,47-,48+,49-,50-,51+,52-,54+,55-,56-,57-/m1/s1.
What are the key properties of (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 1102.35 g/mol, XLogP of 5.10, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-6-[(2S,3R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-[4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-1-methoxypropan-2-yl]triazol-4-yl]ethyl-methylamino]-3-hydroxy-6-methyloxan-2-yl]oxy-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 59155273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).