4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide

C50H86N6O13S — CID 134319760

About 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide

4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide (PubChem CID 134319760) has the molecular formula C50H86N6O13S and a molecular weight of 1011.33 g/mol. Its IUPAC name is 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide
• PubChem CID: 134319760
• Molecular Formula: C50H86N6O13S
• Molecular Weight: 1011.33 g/mol
• Exact Mass: 1010.60
• IUPAC Name: 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCCCc3cn(Cc4ccc(S(N)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C50H86N6O13S/c1-14-40-50(10,62)43(58)33(6)55(12)26-29(2)24-48(8,61)45(31(4)41(32(5)46(60)68-40)39-25-49(9,65-13)44(59)34(7)67-39)69-47-42(57)38(23-30(3)66-47)54(11)22-16-15-17-36-28-56(53-52-36)27-35-18-20-37(21-19-35)70(51,63)64/h18-21,28-34,38-45,47,57-59,61-62H,14-17,22-27H2,1-13H3,(H2,51,63,64)/t29-,30-,31+,32-,33-,34+,38+,39?,40-,41?,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1
• InChIKey: LSDOPSAVXWFLMP-QUQKHNSGSA-N
• XLogP: 2.85
• TPSA: 261.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.33
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide (CID 134319760) is 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide is CC[C@H]1OC(=O)[C@H](C)C(C2C[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)CCCCc3cn(Cc4ccc(S(N)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide?

The InChIKey is LSDOPSAVXWFLMP-QUQKHNSGSA-N. The full InChI is InChI=1S/C50H86N6O13S/c1-14-40-50(10,62)43(58)33(6)55(12)26-29(2)24-48(8,61)45(31(4)41(32(5)46(60)68-40)39-25-49(9,65-13)44(59)34(7)67-39)69-47-42(57)38(23-30(3)66-47)54(11)22-16-15-17-36-28-56(53-52-36)27-35-18-20-37(21-19-35)70(51,63)64/h18-21,28-34,38-45,47,57-59,61-62H,14-17,22-27H2,1-13H3,(H2,51,63,64)/t29-,30-,31+,32-,33-,34+,38+,39?,40-,41?,42-,43-,44+,45-,47+,48-,49-,50-/m1/s1.

What are the key properties of 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide?

4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 1011.33 g/mol, XLogP of 2.85, 14 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]butyl]triazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 134319760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).