methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

C43H52N4O6 — CID 163000593

About methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (PubChem CID 163000593) has the molecular formula C43H52N4O6 and a molecular weight of 720.91 g/mol. Its IUPAC name is methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• PubChem CID: 163000593
• Molecular Formula: C43H52N4O6
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.39
• IUPAC Name: methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
• SMILES: CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@H]4C[C@@H](CC)[C@H](C[C@@]54C(=O)OC)[C@@H]3O)C[C@@H]1[C@@H]2C(=O)OC
• InChI: InChI=1S/C43H52N4O6/c1-7-22-15-36-43(42(50)53-6)20-31(22)40(48)47(36)14-13-25-27-19-35(51-4)28(17-33(27)45-39(25)43)29-16-26-23(8-2)21-46(3)34(37(26)41(49)52-5)18-30-24-11-9-10-12-32(24)44-38(29)30/h8-12,17,19,22,26,29,31,34,36-37,40,44-45,48H,7,13-16,18,20-21H2,1-6H3/t22-,26+,29+,31+,34+,36+,37+,40+,43+/m1/s1
• InChIKey: VHTHLZPHUOIBLH-QBDCFQQXSA-N
• XLogP: 5.81
• TPSA: 120.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	5.81
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 (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate (CID 163000593) is methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate is CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4[nH]c5c(c4cc3OC)CCN3[C@H]4C[C@@H](CC)[C@H](C[C@@]54C(=O)OC)[C@@H]3O)C[C@@H]1[C@@H]2C(=O)OC.

What is the InChIKey of methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 VHTHLZPHUOIBLH-QBDCFQQXSA-N. The full InChI is InChI=1S/C43H52N4O6/c1-7-22-15-36-43(42(50)53-6)20-31(22)40(48)47(36)14-13-25-27-19-35(51-4)28(17-33(27)45-39(25)43)29-16-26-23(8-2)21-46(3)34(37(26)41(49)52-5)18-30-24-11-9-10-12-32(24)44-38(29)30/h8-12,17,19,22,26,29,31,34,36-37,40,44-45,48H,7,13-16,18,20-21H2,1-6H3/t22-,26+,29+,31+,34+,36+,37+,40+,43+/m1/s1.

What are the key properties of methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate?

methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 720.91 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,14S,15S,16R,18S)-16-ethyl-6-[(1S,12S,14R,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]-14-hydroxy-7-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 163000593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).