methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C43H54N4O6 — CID 162966073

About methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 162966073) has the molecular formula C43H54N4O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• PubChem CID: 162966073
• Molecular Formula: C43H54N4O6
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.40
• IUPAC Name: methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4c5c([nH]c4cc3OC)[C@@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@H]3N(CC5)[C@@H]4O)C[C@@H]1[C@H]2C(=O)OC
• InChI: InChI=1S/C43H54N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39-40,44-45,48H,7-8,13-16,18,20-21H2,1-6H3/t22-,23-,24-,27-,30+,34-,36+,39+,40+,43-/m0/s1
• InChIKey: UIRGQYZUIFBYBG-QUEFBKPJSA-N
• XLogP: 5.89
• TPSA: 120.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The IUPAC name of methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 162966073) is methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate.

What is the SMILES notation for methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The canonical SMILES for methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4c5c([nH]c4cc3OC)[C@@]3(C(=O)OC)C[C@@H]4C[C@H](CC)[C@H]3N(CC5)[C@@H]4O)C[C@@H]1[C@H]2C(=O)OC.

What is the InChIKey of methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

The InChIKey is UIRGQYZUIFBYBG-QUEFBKPJSA-N. The full InChI is InChI=1S/C43H54N4O6/c1-7-22-15-24-20-43(42(50)53-6)38-26(13-14-47(39(22)43)40(24)48)28-17-29(35(51-4)19-33(28)45-38)30-16-27-23(8-2)21-46(3)34(36(27)41(49)52-5)18-31-25-11-9-10-12-32(25)44-37(30)31/h9-12,17,19,22-24,27,30,34,36,39-40,44-45,48H,7-8,13-16,18,20-21H2,1-6H3/t22-,23-,24-,27-,30+,34-,36+,39+,40+,43-/m0/s1.

What are the key properties of methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate has a molecular weight of 722.93 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,14R,15S,17S,18R)-17-ethyl-7-[(1S,12R,14S,15R,18R)-15-ethyl-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-14-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is sourced from PubChem (CID 162966073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).