ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

C36H37N3O8S2 — CID 19252843

About ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (PubChem CID 19252843) has the molecular formula C36H37N3O8S2 and a molecular weight of 703.84 g/mol. Its IUPAC name is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• PubChem CID: 19252843
• Molecular Formula: C36H37N3O8S2
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.20
• IUPAC Name: ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccc(OCC(=O)N5CCCCC5)c(OC)c3)c3sc(=O)[nH]c3S[C@H]42)cc1
• InChI: InChI=1S/C36H37N3O8S2/c1-3-46-35(43)18-7-10-20(11-8-18)39-33(41)28-21-16-22(29(28)34(39)42)30-27(21)26(31-32(48-30)37-36(44)49-31)19-9-12-23(24(15-19)45-2)47-17-25(40)38-13-5-4-6-14-38/h7-12,15,21-22,26-30H,3-6,13-14,16-17H2,1-2H3,(H,37,44)/t21-,22-,26+,27-,28+,29+,30-/m1/s1
• InChIKey: BEKKPBJLLJSVRT-VVAXKCPESA-N
• XLogP: 4.69
• TPSA: 135.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate (CID 19252843) is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate.

What is the SMILES notation for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]2[C@H](c3ccc(OCC(=O)N5CCCCC5)c(OC)c3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

The InChIKey is BEKKPBJLLJSVRT-VVAXKCPESA-N. The full InChI is InChI=1S/C36H37N3O8S2/c1-3-46-35(43)18-7-10-20(11-8-18)39-33(41)28-21-16-22(29(28)34(39)42)30-27(21)26(31-32(48-30)37-36(44)49-31)19-9-12-23(24(15-19)45-2)47-17-25(40)38-13-5-4-6-14-38/h7-12,15,21-22,26-30H,3-6,13-14,16-17H2,1-2H3,(H,37,44)/t21-,22-,26+,27-,28+,29+,30-/m1/s1.

What are the key properties of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate?

ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate has a molecular weight of 703.84 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-methoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate is sourced from PubChem (CID 19252843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).