ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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

C34H34N2O9S2 — CID 19252868

About ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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 19252868) has the molecular formula C34H34N2O9S2 and a molecular weight of 678.78 g/mol. Its IUPAC name is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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: 19252868
• Molecular Formula: C34H34N2O9S2
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.17
• IUPAC Name: ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C(=O)OCC)cc6)C(=O)[C@@H]45)[C@H]23)cc1OCC
• InChI: InChI=1S/C34H34N2O9S2/c1-4-42-22-13-17(9-12-21(22)45-15-23(37)43-5-2)24-25-19-14-20(28(25)46-30-29(24)47-34(41)35-30)27-26(19)31(38)36(32(27)39)18-10-7-16(8-11-18)33(40)44-6-3/h7-13,19-20,24-28H,4-6,14-15H2,1-3H3,(H,35,41)/t19-,20-,24+,25-,26+,27+,28-/m1/s1
• InChIKey: QHHBQQNGVBOCHH-ZQHLGISOSA-N
• XLogP: 4.63
• TPSA: 141.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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 19252868) is ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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)COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C(=O)OCC)cc6)C(=O)[C@@H]45)[C@H]23)cc1OCC.

What is the InChIKey of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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 QHHBQQNGVBOCHH-ZQHLGISOSA-N. The full InChI is InChI=1S/C34H34N2O9S2/c1-4-42-22-13-17(9-12-21(22)45-15-23(37)43-5-2)24-25-19-14-20(28(25)46-30-29(24)47-34(41)35-30)27-26(19)31(38)36(32(27)39)18-10-7-16(8-11-18)33(40)44-6-3/h7-13,19-20,24-28H,4-6,14-15H2,1-3H3,(H,35,41)/t19-,20-,24+,25-,26+,27+,28-/m1/s1.

What are the key properties of ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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-ethoxy-4-(2-ethoxy-2-oxoethoxy)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 678.78 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,2R,9R,10R,11S,12S,16R)-9-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)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 19252868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).