[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate

C46H56N4O13 — CID 11722040

About [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate

[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate (PubChem CID 11722040) has the molecular formula C46H56N4O13 and a molecular weight of 872.97 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate
• PubChem CID: 11722040
• Molecular Formula: C46H56N4O13
• Molecular Weight: 872.97 g/mol
• Exact Mass: 872.38
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(=O)n3ccnc3)[C@@H]1C)[C@@H]2C)C4=O
• InChI: InChI=1S/C46H56N4O13/c1-23-12-11-13-24(2)43(55)48-33-34(49-17-20-58-21-18-49)37(53)30-31(36(33)52)35(51)26(4)41-32(30)42(54)46(9,63-41)59-19-14-29(57-10)25(3)39(60-44(56)50-16-15-47-22-50)28(6)40-27(5)38(23)61-45(7,8)62-40/h11-16,19,22-23,25,27-29,38-40,51H,17-18,20-21H2,1-10H3,(H,48,55)/b12-11+,19-14+,24-13-/t23-,25+,27+,28-,29-,38-,39+,40+,46-/m0/s1
• InChIKey: CQPODNGXFWYPGK-UTOLPDEWSA-N
• XLogP: 5.41
• TPSA: 203.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate (CID 11722040) is [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(=O)n3ccnc3)[C@@H]1C)[C@@H]2C)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate?

The InChIKey is CQPODNGXFWYPGK-UTOLPDEWSA-N. The full InChI is InChI=1S/C46H56N4O13/c1-23-12-11-13-24(2)43(55)48-33-34(49-17-20-58-21-18-49)37(53)30-31(36(33)52)35(51)26(4)41-32(30)42(54)46(9,63-41)59-19-14-29(57-10)25(3)39(60-44(56)50-16-15-47-22-50)28(6)40-27(5)38(23)61-45(7,8)62-40/h11-16,19,22-23,25,27-29,38-40,51H,17-18,20-21H2,1-10H3,(H,48,55)/b12-11+,19-14+,24-13-/t23-,25+,27+,28-,29-,38-,39+,40+,46-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate?

[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate has a molecular weight of 872.97 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,32R)-2-hydroxy-11-methoxy-3,7,12,14,17,17,20,24,32-nonamethyl-28-morpholin-4-yl-6,25,29,31-tetraoxo-8,16,18,33-tetraoxa-26-azapentacyclo[25.3.1.14,7.115,19.05,30]tritriaconta-1(30),2,4,9,21,23,27-heptaen-13-yl] imidazole-1-carboxylate is sourced from PubChem (CID 11722040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).