1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione

C47H81N7O13 — CID 146979680

About 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione

1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 146979680) has the molecular formula C47H81N7O13 and a molecular weight of 952.20 g/mol. Its IUPAC name is 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione
• PubChem CID: 146979680
• Molecular Formula: C47H81N7O13
• Molecular Weight: 952.20 g/mol
• Exact Mass: 951.59
• IUPAC Name: 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](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)CCc3cn(CCn4ccc(=O)[nH]c4=O)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/C47H81N7O13/c1-14-35-47(10,62)39(57)30(6)52(12)24-26(2)22-45(8,61)41(28(4)37(29(5)42(59)66-35)34-23-46(9,63-13)40(58)31(7)65-34)67-43-38(56)33(21-27(3)64-43)51(11)17-15-32-25-54(50-49-32)20-19-53-18-16-36(55)48-44(53)60/h16,18,25-31,33-35,37-41,43,56-58,61-62H,14-15,17,19-24H2,1-13H3,(H,48,55,60)/t26-,27-,28+,29-,30-,31+,33+,34?,35-,37+,38-,39-,40+,41-,43+,45-,46-,47-/m1/s1
• InChIKey: AOBHNUPPZJGBCN-UJDBJBGASA-N
• XLogP: 0.93
• TPSA: 256.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.20
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione?

The IUPAC name of 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione (CID 146979680) is 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](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)CCc3cn(CCn4ccc(=O)[nH]c4=O)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 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione?

The InChIKey is AOBHNUPPZJGBCN-UJDBJBGASA-N. The full InChI is InChI=1S/C47H81N7O13/c1-14-35-47(10,62)39(57)30(6)52(12)24-26(2)22-45(8,61)41(28(4)37(29(5)42(59)66-35)34-23-46(9,63-13)40(58)31(7)65-34)67-43-38(56)33(21-27(3)64-43)51(11)17-15-32-25-54(50-49-32)20-19-53-18-16-36(55)48-44(53)60/h16,18,25-31,33-35,37-41,43,56-58,61-62H,14-15,17,19-24H2,1-13H3,(H,48,55,60)/t26-,27-,28+,29-,30-,31+,33+,34?,35-,37+,38-,39-,40+,41-,43+,45-,46-,47-/m1/s1.

What are the key properties of 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione?

1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 952.20 g/mol, XLogP of 0.93, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-[[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(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]ethyl]triazol-1-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 146979680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).