methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

C41H54N4O3 — CID 162834159

About methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate

methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (PubChem CID 162834159) has the molecular formula C41H54N4O3 and a molecular weight of 650.91 g/mol. Its IUPAC name is methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• PubChem CID: 162834159
• Molecular Formula: C41H54N4O3
• Molecular Weight: 650.91 g/mol
• Exact Mass: 650.42
• IUPAC Name: methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
• SMILES: CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c4c(c3)[C@@H]3CCN5C[C@H]6C[C@H](CC)[C@@H]5[C@H](C6)[C@@H]3N4)C[C@@H]1[C@H]2C(=O)OC
• InChI: InChI=1S/C41H54N4O3/c1-6-23-14-22-15-32-37-27(12-13-45(20-22)40(23)32)30-16-25(17-35(47-4)39(30)43-37)29-18-28-24(7-2)21-44(3)34(36(28)41(46)48-5)19-31-26-10-8-9-11-33(26)42-38(29)31/h8-11,16-17,22-24,27-29,32,34,36-37,40,42-43H,6-7,12-15,18-21H2,1-5H3/t22-,23-,24+,27-,28-,29+,32+,34-,36+,37+,40+/m0/s1
• InChIKey: HUFMNQQDRCIFLD-MMHFEQLVSA-N
• XLogP: 7.02
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.91
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The IUPAC name of methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate (CID 162834159) is methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate.

What is the SMILES notation for methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The canonical SMILES for methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc(OC)c4c(c3)[C@@H]3CCN5C[C@H]6C[C@H](CC)[C@@H]5[C@H](C6)[C@@H]3N4)C[C@@H]1[C@H]2C(=O)OC.

What is the InChIKey of methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

The InChIKey is HUFMNQQDRCIFLD-MMHFEQLVSA-N. The full InChI is InChI=1S/C41H54N4O3/c1-6-23-14-22-15-32-37-27(12-13-45(20-22)40(23)32)30-16-25(17-35(47-4)39(30)43-37)29-18-28-24(7-2)21-44(3)34(36(28)41(46)48-5)19-31-26-10-8-9-11-33(26)42-38(29)31/h8-11,16-17,22-24,27-29,32,34,36-37,40,42-43H,6-7,12-15,18-21H2,1-5H3/t22-,23-,24+,27-,28-,29+,32+,34-,36+,37+,40+/m0/s1.

What are the key properties of methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate?

methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate has a molecular weight of 650.91 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,12R,14S,15S,18R)-15-ethyl-12-[(1R,2R,10S,15S,17S,18R)-17-ethyl-5-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-trien-7-yl]-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate is sourced from PubChem (CID 162834159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).