N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide

C50H86N6O15S2 — CID 139312432

IUPACN-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide
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(CCNS(=O)(=O)c4ccc(S(C)(=O)=O)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
InChIInChI=1S/C50H86N6O15S2/c1-15-40-50(10,61)44(57)34(6)55(12)28-30(2)26-48(8,60)46(32(4)43(33(5)47(59)69-40)70-42-27-49(9,66-13)45(58)35(7)68-42)71-41-25-37(24-31(3)67-41)54(11)22-20-36-29-56(53-52-36)23-21-51-73(64,65)39-18-16-38(17-19-39)72(14,62)63/h16-19,29-35,37,40-46,51,57-58,60-61H,15,20-28H2,1-14H3/t30-,31-,32+,33-,34-,35+,37+,40-,41+,42+,43+,44-,45+,46-,48-,49-,50-/m1/s1
InChIKeyYZIYVRORTMEQJL-ZCBRAUEHSA-N
MW1075.40 g/mol
LogP2.52
Rot. Bonds16

About N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide

N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 139312432) has the molecular formula C50H86N6O15S2 and a molecular weight of 1075.40 g/mol. Its IUPAC name is N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID139312432
Molecular FormulaC50H86N6O15S2
Molecular Weight1075.40 g/mol
Exact Mass1074.56
IUPAC NameN-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide
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(CCNS(=O)(=O)c4ccc(S(C)(=O)=O)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
InChIInChI=1S/C50H86N6O15S2/c1-15-40-50(10,61)44(57)34(6)55(12)28-30(2)26-48(8,60)46(32(4)43(33(5)47(59)69-40)70-42-27-49(9,66-13)45(58)35(7)68-42)71-41-25-37(24-31(3)67-41)54(11)22-20-36-29-56(53-52-36)23-21-51-73(64,65)39-18-16-38(17-19-39)72(14,62)63/h16-19,29-35,37,40-46,51,57-58,60-61H,15,20-28H2,1-14H3/t30-,31-,32+,33-,34-,35+,37+,40-,41+,42+,43+,44-,45+,46-,48-,49-,50-/m1/s1
InChIKeyYZIYVRORTMEQJL-ZCBRAUEHSA-N
XLogP2.52
TPSA270.87 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.40
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide (CID 139312432) is N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide 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(CCNS(=O)(=O)c4ccc(S(C)(=O)=O)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 N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is YZIYVRORTMEQJL-ZCBRAUEHSA-N. The full InChI is InChI=1S/C50H86N6O15S2/c1-15-40-50(10,61)44(57)34(6)55(12)28-30(2)26-48(8,60)46(32(4)43(33(5)47(59)69-40)70-42-27-49(9,66-13)45(58)35(7)68-42)71-41-25-37(24-31(3)67-41)54(11)22-20-36-29-56(53-52-36)23-21-51-73(64,65)39-18-16-38(17-19-39)72(14,62)63/h16-19,29-35,37,40-46,51,57-58,60-61H,15,20-28H2,1-14H3/t30-,31-,32+,33-,34-,35+,37+,40-,41+,42+,43+,44-,45+,46-,48-,49-,50-/m1/s1.
What are the key properties of N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 1075.40 g/mol, XLogP of 2.52, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[(2S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-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-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 139312432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).