4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide

C48H79N5O15S — CID 59667933

About 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide

4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide (PubChem CID 59667933) has the molecular formula C48H79N5O15S and a molecular weight of 998.25 g/mol. Its IUPAC name is 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide
• PubChem CID: 59667933
• Molecular Formula: C48H79N5O15S
• Molecular Weight: 998.25 g/mol
• Exact Mass: 997.53
• IUPAC Name: 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide
• SMILES: 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(Cc4ccc(S(N)(=O)=O)cc4)nn3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C48H79N5O15S/c1-14-36-48(10,59)41(56)28(4)38(54)26(2)22-47(9,63-13)43(29(5)40(30(6)44(58)66-36)67-37-23-46(8,62-12)42(57)31(7)65-37)68-45-39(55)35(21-27(3)64-45)52(11)20-19-33-25-53(51-50-33)24-32-15-17-34(18-16-32)69(49,60)61/h15-18,25-31,35-37,39-43,45,55-57,59H,14,19-24H2,1-13H3,(H2,49,60,61)/t26-,27-,28+,29+,30-,31+,35+,36-,37+,39-,40+,41-,42+,43-,45+,46-,47-,48-/m1/s1
• InChIKey: VMUOXOKOKDQRRO-PXAFUKEUSA-N
• XLogP: 2.34
• TPSA: 273.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.25
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide (CID 59667933) is 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide 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(Cc4ccc(S(N)(=O)=O)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 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide?

The InChIKey is VMUOXOKOKDQRRO-PXAFUKEUSA-N. The full InChI is InChI=1S/C48H79N5O15S/c1-14-36-48(10,59)41(56)28(4)38(54)26(2)22-47(9,63-13)43(29(5)40(30(6)44(58)66-36)67-37-23-46(8,62-12)42(57)31(7)65-37)68-45-39(55)35(21-27(3)64-45)52(11)20-19-33-25-53(51-50-33)24-32-15-17-34(18-16-32)69(49,60)61/h15-18,25-31,35-37,39-43,45,55-57,59H,14,19-24H2,1-13H3,(H2,49,60,61)/t26-,27-,28+,29+,30-,31+,35+,36-,37+,39-,40+,41-,42+,43-,45+,46-,47-,48-/m1/s1.

What are the key properties of 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide?

4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 998.25 g/mol, XLogP of 2.34, 14 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 59667933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).