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

C49H80Cl2N6O13 — CID 72950880

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

[(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate (PubChem CID 72950880) has the molecular formula C49H80Cl2N6O13 and a molecular weight of 1032.11 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate
• PubChem CID: 72950880
• Molecular Formula: C49H80Cl2N6O13
• Molecular Weight: 1032.11 g/mol
• Exact Mass: 1030.52
• IUPAC Name: [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[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/C49H80Cl2N6O13/c1-15-37-49(10,63)41(59)30(6)56(13)23-26(2)20-47(8,62)42(69-45-39(58)36(55(11)12)19-27(3)65-45)28(4)40(29(5)44(60)67-37)68-38-21-48(9,64-14)43(31(7)66-38)70-46(61)52-22-32-24-57(54-53-32)25-33-34(50)17-16-18-35(33)51/h16-18,24,26-31,36-43,45,58-59,62-63H,15,19-23,25H2,1-14H3,(H,52,61)/t26-,27-,28+,29-,30-,31+,36+,37+,38+,39-,40-,41+,42-,43+,45+,47-,48-,49-/m1/s1
• InChIKey: ZGSQOHDPGVELAW-LQLXOJMVSA-N
• XLogP: 4.78
• TPSA: 228.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate (CID 72950880) is [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate.

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

The canonical SMILES for [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)NCc3cn(Cc4c(Cl)cccc4Cl)nn3)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[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 [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate?

The InChIKey is ZGSQOHDPGVELAW-LQLXOJMVSA-N. The full InChI is InChI=1S/C49H80Cl2N6O13/c1-15-37-49(10,63)41(59)30(6)56(13)23-26(2)20-47(8,62)42(69-45-39(58)36(55(11)12)19-27(3)65-45)28(4)40(29(5)44(60)67-37)68-38-21-48(9,64-14)43(31(7)66-38)70-46(61)52-22-32-24-57(54-53-32)25-33-34(50)17-16-18-35(33)51/h16-18,24,26-31,36-43,45,58-59,62-63H,15,19-23,25H2,1-14H3,(H,52,61)/t26-,27-,28+,29-,30-,31+,36+,37+,38+,39-,40-,41+,42-,43+,45+,47-,48-,49-/m1/s1.

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

[(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate has a molecular weight of 1032.11 g/mol, XLogP of 4.78, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,6R)-6-[[(2S,3S,4S,5R,8R,10R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl] N-[[1-[(2,6-dichlorophenyl)methyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 72950880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).