[(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

C36H55N3O11 — CID 90785984

About [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

[(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 90785984) has the molecular formula C36H55N3O11 and a molecular weight of 705.85 g/mol. Its IUPAC name is [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 90785984
• Molecular Formula: C36H55N3O11
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.38
• IUPAC Name: [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[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/C36H55N3O11/c1-13-27-35(8,50-34(44)39-15-14-37-19-39)17-20(2)28(41)21(3)18-36(9,45-12)31(23(5)29(42)24(6)32(43)48-27)49-33-30(47-25(7)40)26(38(10)11)16-22(4)46-33/h14-15,17,19,21-24,26-27,30-31,33H,13,16,18H2,1-12H3/t21-,22-,23+,24-,26+,27-,30-,31-,33+,35+,36+/m1/s1
• InChIKey: KXBIFULZQOIGPO-AOPPTWHTSA-N
• XLogP: 4.13
• TPSA: 161.79 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 90785984) is [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is CC[C@H]1OC(=O)[C@H](C)C(=O)[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,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The InChIKey is KXBIFULZQOIGPO-AOPPTWHTSA-N. The full InChI is InChI=1S/C36H55N3O11/c1-13-27-35(8,50-34(44)39-15-14-37-19-39)17-20(2)28(41)21(3)18-36(9,45-12)31(23(5)29(42)24(6)32(43)48-27)49-33-30(47-25(7)40)26(38(10)11)16-22(4)46-33/h14-15,17,19,21-24,26-27,30-31,33H,13,16,18H2,1-12H3/t21-,22-,23+,24-,26+,27-,30-,31-,33+,35+,36+/m1/s1.

What are the key properties of [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

[(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 705.85 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,7R,9S,10R,11R,13R)-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-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 90785984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).