[(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

C47H71N3O12Si — CID 91365530

About [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

[(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 91365530) has the molecular formula C47H71N3O12Si and a molecular weight of 898.18 g/mol. Its IUPAC name is [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 91365530
• Molecular Formula: C47H71N3O12Si
• Molecular Weight: 898.18 g/mol
• Exact Mass: 897.48
• IUPAC Name: [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-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](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(CO[Si](C)(C)C(C)(C)C)OC(=O)n1ccnc1
• InChI: InChI=1S/C47H71N3O12Si/c1-16-36-47(27-57-63(14,15)45(7,8)9,62-44(55)50-23-22-48-28-50)26-30(3)37(51)29(2)25-46(10,56-13)40(32(5)38(52)33(6)41(53)59-36)61-43-39(35(49(11)12)24-31(4)58-43)60-42(54)34-20-18-17-19-21-34/h17-23,26,28-29,31-33,35-36,39-40,43H,16,24-25,27H2,1-15H3/t29-,31-,32+,33-,35+,36-,39-,40-,43?,46+,47-/m1/s1
• InChIKey: UNAFVNHCACEFTK-VEBUULBVSA-N
• XLogP: 7.43
• TPSA: 171.02 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.18
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The IUPAC name of [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 91365530) is [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The canonical SMILES for [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-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](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(=O)c2ccccc2)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(CO[Si](C)(C)C(C)(C)C)OC(=O)n1ccnc1.

What is the InChIKey of [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The InChIKey is UNAFVNHCACEFTK-VEBUULBVSA-N. The full InChI is InChI=1S/C47H71N3O12Si/c1-16-36-47(27-57-63(14,15)45(7,8)9,62-44(55)50-23-22-48-28-50)26-30(3)37(51)29(2)25-46(10,56-13)40(32(5)38(52)33(6)41(53)59-36)61-43-39(35(49(11)12)24-31(4)58-43)60-42(54)34-20-18-17-19-21-34/h17-23,26,28-29,31-33,35-36,39-40,43H,16,24-25,27H2,1-15H3/t29-,31-,32+,33-,35+,36-,39-,40-,43?,46+,47-/m1/s1.

What are the key properties of [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

[(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 898.18 g/mol, XLogP of 7.43, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,7R,9S,10R,11R,13R)-10-[(3R,4S,6R)-3-benzoyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethyl-9-methoxy-5,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 91365530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).