methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C47H60N4O10 — CID 90914972

About methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 90914972) has the molecular formula C47H60N4O10 and a molecular weight of 841.01 g/mol. Its IUPAC name is methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 90914972
• Molecular Formula: C47H60N4O10
• Molecular Weight: 841.01 g/mol
• Exact Mass: 840.43
• IUPAC Name: methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CCC1(O)CC(C)CC(C(=O)OC)(c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)c2[nH]c3ccccc3c2CCN(C)C1
• InChI: InChI=1S/C47H60N4O10/c1-9-43(56)24-28(3)25-46(41(54)59-7,37-31(16-20-49(5)26-43)30-14-11-12-15-34(30)48-37)33-22-32-35(23-36(33)58-6)51(27-52)39-45(32)18-21-50-19-13-17-44(10-2,38(45)50)40(61-29(4)53)47(39,57)42(55)60-8/h11-15,17,22-23,27-28,38-40,48,56-57H,9-10,16,18-21,24-26H2,1-8H3
• InChIKey: MZXTXNUCXNPEBR-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 171.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.01
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 90914972) is methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CCC1(O)CC(C)CC(C(=O)OC)(c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)c2[nH]c3ccccc3c2CCN(C)C1.

What is the InChIKey of methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is MZXTXNUCXNPEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N4O10/c1-9-43(56)24-28(3)25-46(41(54)59-7,37-31(16-20-49(5)26-43)30-14-11-12-15-34(30)48-37)33-22-32-35(23-36(33)58-6)51(27-52)39-45(32)18-21-50-19-13-17-44(10-2,38(45)50)40(61-29(4)53)47(39,57)42(55)60-8/h11-15,17,22-23,27-28,38-40,48,56-57H,9-10,16,18-21,24-26H2,1-8H3.

What are the key properties of methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 841.01 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-acetyloxy-12-ethyl-4-(6-ethyl-6-hydroxy-2-methoxycarbonyl-4,8-dimethyl-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 90914972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).