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

C41H48N4O4 — CID 177480951

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

methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 177480951) has the molecular formula C41H48N4O4 and a molecular weight of 660.86 g/mol. Its IUPAC name is methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 177480951
• Molecular Formula: C41H48N4O4
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.37
• IUPAC Name: methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: C/C=C1/CN[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c5c([nH]c4c3)[C@]3(C(=O)OC)C[C@H]4C[C@@H](CC)[C@@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC
• InChI: InChI=1S/C41H48N4O4/c1-5-23-15-22-19-41(40(47)49-4)37-28(13-14-45(21-22)38(23)41)27-12-11-25(16-33(27)44-37)30-17-29-24(6-2)20-42-34(35(29)39(46)48-3)18-31-26-9-7-8-10-32(26)43-36(30)31/h6-12,16,22-23,29-30,34-35,38,42-44H,5,13-15,17-21H2,1-4H3/b24-6-/t22-,23-,29+,30-,34+,35+,38+,41-/m1/s1
• InChIKey: MXOMYXLEMQJDMX-FMMRDXOKSA-N
• XLogP: 6.14
• TPSA: 99.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 177480951) is methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

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

The canonical SMILES for methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is C/C=C1/CN[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c5c([nH]c4c3)[C@]3(C(=O)OC)C[C@H]4C[C@@H](CC)[C@@H]3N(CC5)C4)C[C@@H]1[C@@H]2C(=O)OC.

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

The InChIKey is MXOMYXLEMQJDMX-FMMRDXOKSA-N. The full InChI is InChI=1S/C41H48N4O4/c1-5-23-15-22-19-41(40(47)49-4)37-28(13-14-45(21-22)38(23)41)27-12-11-25(16-33(27)44-37)30-17-29-24(6-2)20-42-34(35(29)39(46)48-3)18-31-26-9-7-8-10-32(26)43-36(30)31/h6-12,16,22-23,29-30,34-35,38,42-44H,5,13-15,17-21H2,1-4H3/b24-6-/t22-,23-,29+,30-,34+,35+,38+,41-/m1/s1.

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

methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 660.86 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,15R,17R,18S)-17-ethyl-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 177480951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).