methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate

C42H48N4O4 — CID 163189249

About methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate

methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate (PubChem CID 163189249) has the molecular formula C42H48N4O4 and a molecular weight of 672.87 g/mol. Its IUPAC name is methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate.

Molecular Properties

• Compound Name: methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
• PubChem CID: 163189249
• Molecular Formula: C42H48N4O4
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.37
• IUPAC Name: methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate
• SMILES: C/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4cc(OC)ccc4n3C)C[C@@H]2N1C
• InChI: InChI=1S/C42H48N4O4/c1-6-24-21-45-16-14-33-27-9-7-8-10-35(27)46-40(41(47)49-5)29(24)20-38(45)42(33,46)15-13-25-22-50-23-32-28(25)18-37-39-31(19-36(32)43(37)2)30-17-26(48-4)11-12-34(30)44(39)3/h6-13,15,17,22,28-29,32-33,36-38,40H,14,16,18-21,23H2,1-5H3/b15-13+,24-6-/t28-,29-,32+,33+,36-,37-,38-,40-,42-/m0/s1
• InChIKey: SGCISICQYKOSHH-GIPRHVINSA-N
• XLogP: 6.13
• TPSA: 59.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?

The IUPAC name of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate (CID 163189249) is methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate.

What is the SMILES notation for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?

The canonical SMILES for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate is C/C=C1/CN2CC[C@@H]3c4ccccc4N4[C@H](C(=O)OC)[C@H]1C[C@H]2[C@]34/C=C/C1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4cc(OC)ccc4n3C)C[C@@H]2N1C.

What is the InChIKey of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?

The InChIKey is SGCISICQYKOSHH-GIPRHVINSA-N. The full InChI is InChI=1S/C42H48N4O4/c1-6-24-21-45-16-14-33-27-9-7-8-10-35(27)46-40(41(47)49-5)29(24)20-38(45)42(33,46)15-13-25-22-50-23-32-28(25)18-37-39-31(19-36(32)43(37)2)30-17-26(48-4)11-12-34(30)44(39)3/h6-13,15,17,22,28-29,32-33,36-38,40H,14,16,18-21,23H2,1-5H3/b15-13+,24-6-/t28-,29-,32+,33+,36-,37-,38-,40-,42-/m0/s1.

What are the key properties of methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate?

methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate has a molecular weight of 672.87 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (8R,13E,14S,16S,17S,18S)-13-ethylidene-17-[(E)-2-[(1S,12S,13R,18R)-7-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethenyl]-1,11-diazapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6-triene-18-carboxylate is sourced from PubChem (CID 163189249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).