[(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

C46H73N3O15 — CID 58668077

About [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

[(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 58668077) has the molecular formula C46H73N3O15 and a molecular weight of 908.10 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 58668077
• Molecular Formula: C46H73N3O15
• Molecular Weight: 908.10 g/mol
• Exact Mass: 907.50
• IUPAC Name: [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1
• InChI: InChI=1S/C46H73N3O15/c1-17-34-44(10,64-43(54)49-19-18-47-24-49)21-25(2)36(52)26(3)22-45(11,55-15)39(63-42-38(59-31(8)50)33(48(13)14)20-27(4)57-42)28(5)37(29(6)41(53)61-34)62-35-23-46(12,56-16)40(30(7)58-35)60-32(9)51/h18-19,21,24,26-30,33-35,37-40,42H,17,20,22-23H2,1-16H3/b25-21+/t26-,27-,28+,29-,30?,33+,34-,35?,37?,38-,39-,40?,42+,44+,45-,46?/m1/s1
• InChIKey: JEICBTQWWGVABK-BKQOVPPBSA-N
• XLogP: 5.42
• TPSA: 198.71 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.10
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 58668077) is [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is CC[C@H]1OC(=O)[C@H](C)C(OC2CC(C)(OC)C(OC(C)=O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1.

What is the InChIKey of [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The InChIKey is JEICBTQWWGVABK-BKQOVPPBSA-N. The full InChI is InChI=1S/C46H73N3O15/c1-17-34-44(10,64-43(54)49-19-18-47-24-49)21-25(2)36(52)26(3)22-45(11,55-15)39(63-42-38(59-31(8)50)33(48(13)14)20-27(4)57-42)28(5)37(29(6)41(53)61-34)62-35-23-46(12,56-16)40(30(7)58-35)60-32(9)51/h18-19,21,24,26-30,33-35,37-40,42H,17,20,22-23H2,1-16H3/b25-21+/t26-,27-,28+,29-,30?,33+,34-,35?,37?,38-,39-,40?,42+,44+,45-,46?/m1/s1.

What are the key properties of [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

[(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 908.10 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9R,10R,11S,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 58668077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).