[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate

C51H79N3O16 — CID 11400430

About [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate

[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate (PubChem CID 11400430) has the molecular formula C51H79N3O16 and a molecular weight of 990.20 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 11400430
• Molecular Formula: C51H79N3O16
• Molecular Weight: 990.20 g/mol
• Exact Mass: 989.55
• IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate
• SMILES: CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CCNC(=O)Cc3nc(-c4ccccc4)oc3C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C51H79N3O16/c1-26-24-49(9,61)45(70-48-42(67-33(8)55)36(54(12)13)22-27(2)64-48)29(4)41(69-39-25-50(10,63-14)44(59)32(7)65-39)30(5)47(60)68-37(51(11,62)43(58)28(3)40(26)57)20-21-52-38(56)23-35-31(6)66-46(53-35)34-18-16-15-17-19-34/h15-19,26-30,32,36-37,39,41-45,48,58-59,61-62H,20-25H2,1-14H3,(H,52,56)/t26-,27-,28+,29+,30-,32+,36+,37-,39+,41+,42-,43-,44+,45-,48+,49-,50-,51-/m1/s1
• InChIKey: JKSDRZDLJMKEPP-MGCFUDNWSA-N
• XLogP: 3.66
• TPSA: 255.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.20
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate (CID 11400430) is [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate is CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CCNC(=O)Cc3nc(-c4ccccc4)oc3C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate?

The InChIKey is JKSDRZDLJMKEPP-MGCFUDNWSA-N. The full InChI is InChI=1S/C51H79N3O16/c1-26-24-49(9,61)45(70-48-42(67-33(8)55)36(54(12)13)22-27(2)64-48)29(4)41(69-39-25-50(10,63-14)44(59)32(7)65-39)30(5)47(60)68-37(51(11,62)43(58)28(3)40(26)57)20-21-52-38(56)23-35-31(6)66-46(53-35)34-18-16-15-17-19-34/h15-19,26-30,32,36-37,39,41-45,48,58-59,61-62H,20-25H2,1-14H3,(H,52,56)/t26-,27-,28+,29+,30-,32+,36+,37-,39+,41+,42-,43-,44+,45-,48+,49-,50-,51-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate?

[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate has a molecular weight of 990.20 g/mol, XLogP of 3.66, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-14-[2-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]ethyl]-2,10-dioxo-oxacyclotetradec-6-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 11400430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).