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

C33H51N3O10 — CID 71158679

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

[(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 71158679) has the molecular formula C33H51N3O10 and a molecular weight of 649.78 g/mol. Its IUPAC name is [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 71158679
• Molecular Formula: C33H51N3O10
• Molecular Weight: 649.78 g/mol
• Exact Mass: 649.36
• IUPAC Name: [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-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(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@H](OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)OC(=O)n1ccnc1
• InChI: InChI=1S/C33H51N3O10/c1-11-25-33(7,46-32(41)36-13-12-34-17-36)16-19(3)26(37)18(2)14-24(42-10)29(21(5)27(38)22(6)30(40)44-25)45-31-28(39)23(35(8)9)15-20(4)43-31/h12-13,16-18,20-25,28-29,31,39H,11,14-15H2,1-10H3/b19-16+/t18-,20-,21?,22-,23+,24-,25-,28?,29-,31+,33+/m1/s1
• InChIKey: RZLOTEGKHGLGBP-ISGITCADSA-N
• XLogP: 3.17
• TPSA: 155.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.78
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 71158679) is [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

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

The canonical SMILES for [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-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(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@H](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,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate?

The InChIKey is RZLOTEGKHGLGBP-ISGITCADSA-N. The full InChI is InChI=1S/C33H51N3O10/c1-11-25-33(7,46-32(41)36-13-12-34-17-36)16-19(3)26(37)18(2)14-24(42-10)29(21(5)27(38)22(6)30(40)44-25)45-31-28(39)23(35(8)9)15-20(4)43-31/h12-13,16-18,20-25,28-29,31,39H,11,14-15H2,1-10H3/b19-16+/t18-,20-,21?,22-,23+,24-,25-,28?,29-,31+,33+/m1/s1.

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

[(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 649.78 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4E,7R,9R,10R,13R)-10-[(2S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 71158679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).