[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

C45H60N4O10 — CID 139341931

About [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate

[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 139341931) has the molecular formula C45H60N4O10 and a molecular weight of 816.99 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 139341931
• Molecular Formula: C45H60N4O10
• Molecular Weight: 816.99 g/mol
• Exact Mass: 816.43
• IUPAC Name: [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-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]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1
• InChI: InChI=1S/C45H60N4O10/c1-11-36-44(7,59-43(54)49-19-18-46-26-49)23-27(2)37(50)28(3)24-45(8,55-20-14-15-32-22-33-16-12-13-17-34(33)47-25-32)40(30(5)38(51)31(6)41(53)57-36)58-42-39(52)35(48(9)10)21-29(4)56-42/h12-19,22-23,25-26,28-31,35-36,39-40,42,52H,11,20-21,24H2,1-10H3/b15-14+,27-23+/t28-,29-,30+,31-,35+,36-,39-,40-,42+,44+,45-/m1/s1
• InChIKey: XQSUNENLUMUCOF-GGPJMIRCSA-N
• XLogP: 6.19
• TPSA: 168.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.99
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 139341931) is [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

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

The canonical SMILES for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-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]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)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,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The InChIKey is XQSUNENLUMUCOF-GGPJMIRCSA-N. The full InChI is InChI=1S/C45H60N4O10/c1-11-36-44(7,59-43(54)49-19-18-46-26-49)23-27(2)37(50)28(3)24-45(8,55-20-14-15-32-22-33-16-12-13-17-34(33)47-25-32)40(30(5)38(51)31(6)41(53)57-36)58-42-39(52)35(48(9)10)21-29(4)56-42/h12-19,22-23,25-26,28-31,35-36,39-40,42,52H,11,20-21,24H2,1-10H3/b15-14+,27-23+/t28-,29-,30+,31-,35+,36-,39-,40-,42+,44+,45-/m1/s1.

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

[(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 816.99 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,5,7,9,11,13-hexamethyl-6,12,14-trioxo-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 139341931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).