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

C50H94N4O14 — CID 118136836

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

(2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 118136836) has the molecular formula C50H94N4O14 and a molecular weight of 975.32 g/mol. Its IUPAC name is (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• PubChem CID: 118136836
• Molecular Formula: C50H94N4O14
• Molecular Weight: 975.32 g/mol
• Exact Mass: 974.68
• IUPAC Name: (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide
• SMILES: CCC[C@@H]1C[C@@H](C(=O)N[C@@H](CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)[C@@H]2O)[C@H](C)O)N(C)C1
• InChI: InChI=1S/C50H94N4O14/c1-17-19-34-21-37(53(14)25-34)45(59)51-35(32(8)55)26-54(15)36-20-28(4)64-47(40(36)56)68-44-29(5)41(67-39-23-49(11,63-16)43(58)33(9)65-39)30(6)46(60)66-38(18-2)50(12,62)42(57)31(7)52(13)24-27(3)22-48(44,10)61/h27-44,47,55-58,61-62H,17-26H2,1-16H3,(H,51,59)/t27-,28-,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,47+,48-,49-,50-/m1/s1
• InChIKey: TUELSALIFCDJAW-FAFHQSSVSA-N
• XLogP: 2.26
• TPSA: 232.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.32
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 118136836) is (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCC[C@@H]1C[C@@H](C(=O)N[C@@H](CN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](O[C@H]4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@@H](C)N(C)C[C@H](C)C[C@@]3(C)O)[C@@H]2O)[C@H](C)O)N(C)C1.

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

The InChIKey is TUELSALIFCDJAW-FAFHQSSVSA-N. The full InChI is InChI=1S/C50H94N4O14/c1-17-19-34-21-37(53(14)25-34)45(59)51-35(32(8)55)26-54(15)36-20-28(4)64-47(40(36)56)68-44-29(5)41(67-39-23-49(11,63-16)43(58)33(9)65-39)30(6)46(60)66-38(18-2)50(12,62)42(57)31(7)52(13)24-27(3)22-48(44,10)61/h27-44,47,55-58,61-62H,17-26H2,1-16H3,(H,51,59)/t27-,28-,29+,30-,31-,32+,33+,34-,35+,36+,37+,38-,39+,40-,41+,42+,43+,44-,47+,48-,49-,50-/m1/s1.

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

(2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 975.32 g/mol, XLogP of 2.26, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S,3S)-1-[[(2S,3R,4S,6R)-2-[[(2R,3S,4S,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]-3-hydroxybutan-2-yl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118136836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).