[(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-benzyltriazol-4-yl)methyl]carbamate

C49H82N6O13 — CID 72948237

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-benzyltriazol-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-benzyltriazol-4-yl)methyl]carbamate (PubChem CID 72948237) has the molecular formula C49H82N6O13 and a molecular weight of 963.22 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-benzyltriazol-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-benzyltriazol-4-yl)methyl]carbamate
• PubChem CID: 72948237
• Molecular Formula: C49H82N6O13
• Molecular Weight: 963.22 g/mol
• Exact Mass: 962.59
• 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-benzyltriazol-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(Cc4ccccc4)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/C49H82N6O13/c1-15-37-49(10,61)41(57)32(6)54(13)25-28(2)22-47(8,60)42(67-45-39(56)36(53(11)12)21-29(3)63-45)30(4)40(31(5)44(58)65-37)66-38-23-48(9,62-14)43(33(7)64-38)68-46(59)50-24-35-27-55(52-51-35)26-34-19-17-16-18-20-34/h16-20,27-33,36-43,45,56-57,60-61H,15,21-26H2,1-14H3,(H,50,59)/t28-,29-,30+,31-,32-,33+,36+,37+,38+,39-,40-,41+,42-,43+,45+,47-,48-,49-/m1/s1
• InChIKey: ALXZIIWIEBJOBG-KPQIPCMLSA-N
• XLogP: 3.47
• TPSA: 228.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.22
LogP ≤ 5	3.47
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-benzyltriazol-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-benzyltriazol-4-yl)methyl]carbamate (CID 72948237) 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-benzyltriazol-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-benzyltriazol-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-benzyltriazol-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(Cc4ccccc4)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-benzyltriazol-4-yl)methyl]carbamate?

The InChIKey is ALXZIIWIEBJOBG-KPQIPCMLSA-N. The full InChI is InChI=1S/C49H82N6O13/c1-15-37-49(10,61)41(57)32(6)54(13)25-28(2)22-47(8,60)42(67-45-39(56)36(53(11)12)21-29(3)63-45)30(4)40(31(5)44(58)65-37)66-38-23-48(9,62-14)43(33(7)64-38)68-46(59)50-24-35-27-55(52-51-35)26-34-19-17-16-18-20-34/h16-20,27-33,36-43,45,56-57,60-61H,15,21-26H2,1-14H3,(H,50,59)/t28-,29-,30+,31-,32-,33+,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-benzyltriazol-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-benzyltriazol-4-yl)methyl]carbamate has a molecular weight of 963.22 g/mol, XLogP of 3.47, 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-benzyltriazol-4-yl)methyl]carbamate is sourced from PubChem (CID 72948237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).