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

C36H54N6O11 — CID 90785469

About [(2R,3S,7R,9S,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (PubChem CID 90785469) has the molecular formula C36H54N6O11 and a molecular weight of 746.86 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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate
• PubChem CID: 90785469
• Molecular Formula: C36H54N6O11
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.39
• IUPAC Name: [(2R,3S,7R,9S,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-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](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(CN=[N+]=[N-])=C[C@]1(C)OC(=O)n1ccnc1
• InChI: InChI=1S/C36H54N6O11/c1-12-27-35(7,53-34(47)42-14-13-38-19-42)17-25(18-39-40-37)28(44)20(2)16-36(8,48-11)31(22(4)29(45)23(5)32(46)51-27)52-33-30(50-24(6)43)26(41(9)10)15-21(3)49-33/h13-14,17,19-23,26-27,30-31,33H,12,15-16,18H2,1-11H3/t20-,21-,22+,23-,26+,27-,30-,31-,33+,35+,36+/m1/s1
• InChIKey: UENKQBIHHPFMAA-QJZLPQBBSA-N
• XLogP: 4.42
• TPSA: 210.55 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate (CID 90785469) is [(2R,3S,7R,9S,10R,11R,13R)-10-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate.

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

The InChIKey is UENKQBIHHPFMAA-QJZLPQBBSA-N. The full InChI is InChI=1S/C36H54N6O11/c1-12-27-35(7,53-34(47)42-14-13-38-19-42)17-25(18-39-40-37)28(44)20(2)16-36(8,48-11)31(22(4)29(45)23(5)32(46)51-27)52-33-30(50-24(6)43)26(41(9)10)15-21(3)49-33/h13-14,17,19-23,26-27,30-31,33H,12,15-16,18H2,1-11H3/t20-,21-,22+,23-,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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate has a molecular weight of 746.86 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 15 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-5-(azidomethyl)-2-ethyl-9-methoxy-3,7,9,11,13-pentamethyl-6,12,14-trioxo-1-oxacyclotetradec-4-en-3-yl] imidazole-1-carboxylate is sourced from PubChem (CID 90785469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).