methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C43H54N4O5 — CID 10723463

About methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 10723463) has the molecular formula C43H54N4O5 and a molecular weight of 706.93 g/mol. Its IUPAC name is methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 10723463
• Molecular Formula: C43H54N4O5
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.41
• IUPAC Name: methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@H]1C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@@H](C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C43H54N4O5/c1-6-26-19-27-22-43(40(49)52-5,36-29(13-17-46(24-26)25-27)28-11-8-9-12-33(28)44-36)32-20-31-34(21-35(32)50-3)45-37-30(38(48)51-4)23-41(7-2)14-10-16-47-18-15-42(31,37)39(41)47/h8-12,14,20-21,26-27,30,37,39,44-45H,6-7,13,15-19,22-25H2,1-5H3/t26-,27-,30-,37-,39-,41-,42-,43-/m0/s1
• InChIKey: DATWZNKPKOHOGS-FXGAJXKSSA-N
• XLogP: 6.20
• TPSA: 96.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 10723463) is methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@H]1C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N[C@H]3[C@@H](C(=O)OC)C[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 DATWZNKPKOHOGS-FXGAJXKSSA-N. The full InChI is InChI=1S/C43H54N4O5/c1-6-26-19-27-22-43(40(49)52-5,36-29(13-17-46(24-26)25-27)28-11-8-9-12-33(28)44-36)32-20-31-34(21-35(32)50-3)45-37-30(38(48)51-4)23-41(7-2)14-10-16-47-18-15-42(31,37)39(41)47/h8-12,14,20-21,26-27,30,37,39,44-45H,6-7,13,15-19,22-25H2,1-5H3/t26-,27-,30-,37-,39-,41-,42-,43-/m0/s1.

What are the key properties of methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 706.93 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,9S,10S,12R,19S)-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 10723463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).