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

C44H54N4O6 — CID 51355607

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

methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 51355607) has the molecular formula C44H54N4O6 and a molecular weight of 734.94 g/mol. Its IUPAC name is methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 51355607
• Molecular Formula: C44H54N4O6
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.40
• IUPAC Name: methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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(c3c(OC)ccc4c5c([nH]c34)[C@@]3(C(=O)OC)C[C@@H]4C[C@H](CC)C3N(CC5)C4)C[C@H]1C2(CO)C(=O)OC
• InChI: InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39-29(15-16-48(21-24)40(25)43)28-13-14-34(52-4)36(38(28)46-39)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)45-37(30)31/h8-14,24-25,31-32,35,40,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25-,31?,32+,35-,40?,43-,44?/m0/s1
• InChIKey: TVVMCEMGQJRCKS-YIJMQVSJSA-N
• XLogP: 5.85
• TPSA: 120.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
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 (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 51355607) is methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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(c3c(OC)ccc4c5c([nH]c34)[C@@]3(C(=O)OC)C[C@@H]4C[C@H](CC)C3N(CC5)C4)C[C@H]1C2(CO)C(=O)OC.

What is the InChIKey of methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 TVVMCEMGQJRCKS-YIJMQVSJSA-N. The full InChI is InChI=1S/C44H54N4O6/c1-7-25-17-24-20-43(41(50)53-5)39-29(15-16-48(21-24)40(25)43)28-13-14-34(52-4)36(38(28)46-39)31-18-32-26(8-2)22-47(3)35(44(32,23-49)42(51)54-6)19-30-27-11-9-10-12-33(27)45-37(30)31/h8-14,24-25,31-32,35,40,45-46,49H,7,15-23H2,1-6H3/b26-8-/t24-,25-,31?,32+,35-,40?,43-,44?/m0/s1.

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

methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 734.94 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,15S,17S)-17-ethyl-5-[(1S,14R,15E)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-methoxy-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 51355607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).