methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C42H48N4O5 — CID 102075062

About methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 102075062) has the molecular formula C42H48N4O5 and a molecular weight of 688.87 g/mol. Its IUPAC name is methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 102075062
• Molecular Formula: C42H48N4O5
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.36
• IUPAC Name: methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4[nH]c5c(c4c3)CCN3C[C@H]4C[C@]5(C(=O)OC)[C@@H]3[C@@H](CC)C4=O)C[C@@H]1[C@@H]2C(=O)OC
• InChI: InChI=1S/C42H48N4O5/c1-6-22-20-45(3)34-18-31-26-10-8-9-11-32(26)43-36(31)29(17-28(22)35(34)40(48)50-4)23-12-13-33-30(16-23)27-14-15-46-21-24-19-42(38(27)44-33,41(49)51-5)39(46)25(7-2)37(24)47/h6,8-13,16,24-25,28-29,34-35,39,43-44H,7,14-15,17-21H2,1-5H3/b22-6-/t24-,25+,28+,29-,34+,35+,39+,42-/m1/s1
• InChIKey: XLGBDDPURDBGCM-AKAKZCSASA-N
• XLogP: 5.66
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 102075062) is methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4[nH]c5c(c4c3)CCN3C[C@H]4C[C@]5(C(=O)OC)[C@@H]3[C@@H](CC)C4=O)C[C@@H]1[C@@H]2C(=O)OC.

What is the InChIKey of methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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 XLGBDDPURDBGCM-AKAKZCSASA-N. The full InChI is InChI=1S/C42H48N4O5/c1-6-22-20-45(3)34-18-31-26-10-8-9-11-32(26)43-36(31)29(17-28(22)35(34)40(48)50-4)23-12-13-33-30(16-23)27-14-15-46-21-24-19-42(38(27)44-33,41(49)51-5)39(46)25(7-2)37(24)47/h6,8-13,16,24-25,28-29,34-35,39,43-44H,7,14-15,17-21H2,1-5H3/b22-6-/t24-,25+,28+,29-,34+,35+,39+,42-/m1/s1.

What are the key properties of methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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 688.87 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,15R,17R,18S)-17-ethyl-7-[(1S,12R,14R,15E,18S)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-16-oxo-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 102075062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).