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

C36H55N3O10 — CID 10747184

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

[(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate (PubChem CID 10747184) has the molecular formula C36H55N3O10 and a molecular weight of 689.85 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate
• PubChem CID: 10747184
• Molecular Formula: C36H55N3O10
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.39
• IUPAC Name: [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate
• SMILES: CC[C@H]1OC(=O)/C(C)=C/[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/C36H55N3O10/c1-13-28-35(8,49-34(43)39-15-14-37-20-39)18-23(4)29(41)24(5)19-36(9,44-12)31(21(2)16-22(3)32(42)47-28)48-33-30(46-26(7)40)27(38(10)11)17-25(6)45-33/h14-16,18,20-21,24-25,27-28,30-31,33H,13,17,19H2,1-12H3/b22-16+,23-18+/t21-,24+,25+,27-,28+,30+,31+,33-,35-,36+/m0/s1
• InChIKey: XBDFZVSNZLWUGM-KTZJXJRASA-N
• XLogP: 4.87
• TPSA: 144.72 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate (CID 10747184) is [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate.

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

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

The InChIKey is XBDFZVSNZLWUGM-KTZJXJRASA-N. The full InChI is InChI=1S/C36H55N3O10/c1-13-28-35(8,49-34(43)39-15-14-37-20-39)18-23(4)29(41)24(5)19-36(9,44-12)31(21(2)16-22(3)32(42)47-28)48-33-30(46-26(7)40)27(38(10)11)17-25(6)45-33/h14-16,18,20-21,24-25,27-28,30-31,33H,13,17,19H2,1-12H3/b22-16+,23-18+/t21-,24+,25+,27-,28+,30+,31+,33-,35-,36+/m0/s1.

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

[(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate has a molecular weight of 689.85 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9R,10R,11S,12E)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-1-oxacyclotetradeca-4,12-dien-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 10747184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).