methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate

C46H58N4O8 — CID 123704970

About methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate

methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate (PubChem CID 123704970) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 123704970
• Molecular Formula: C46H58N4O8
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.43
• IUPAC Name: methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate
• SMILES: CCC1(C=O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5C4CCN4CC=CC(CC)(C54)C(O)C3(O)C(=O)OC)C2)C1
• InChI: InChI=1S/C46H58N4O8/c1-7-43(26-51)22-27-23-45(41(53)57-5,37-30(14-18-49(24-27)25-43)28-12-9-10-13-33(28)47-37)32-20-31-29-15-19-50-17-11-16-44(8-2)38(50)36(29)39(46(55,40(44)52)42(54)58-6)48(3)34(31)21-35(32)56-4/h9-13,16,20-21,26-27,29,36,38-40,47,52,55H,7-8,14-15,17-19,22-25H2,1-6H3
• InChIKey: VCOZNLPDRWFIKJ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 144.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate (CID 123704970) is methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate is CCC1(C=O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C5C4CCN4CC=CC(CC)(C54)C(O)C3(O)C(=O)OC)C2)C1.

What is the InChIKey of methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is VCOZNLPDRWFIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8/c1-7-43(26-51)22-27-23-45(41(53)57-5,37-30(14-18-49(24-27)25-43)28-12-9-10-13-33(28)47-37)32-20-31-29-15-19-50-17-11-16-44(8-2)38(50)36(29)39(46(55,40(44)52)42(54)58-6)48(3)34(31)21-35(32)56-4/h9-13,16,20-21,26-27,29,36,38-40,47,52,55H,7-8,14-15,17-19,22-25H2,1-6H3.

What are the key properties of methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate?

methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 794.99 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 12-ethyl-4-(17-ethyl-17-formyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.2.02,7.09,19.016,20]icosa-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 123704970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).