ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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

About ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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 19250664) has the molecular formula C36H31N3O8S2 and a molecular weight of 697.79 g/mol. Its IUPAC name is ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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	19250664
Molecular Formula	C36H31N3O8S2
Molecular Weight	697.79 g/mol
Exact Mass	697.16
IUPAC Name	ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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](c3cc([N+](=O)[O-])ccc3OCc3ccc(C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1
InChI	InChI=1S/C36H31N3O8S2/c1-3-46-35(42)19-8-10-20(11-9-19)38-33(40)28-23-15-24(29(28)34(38)41)30-27(23)26(31-32(48-30)37-36(43)49-31)22-14-21(39(44)45)12-13-25(22)47-16-18-6-4-17(2)5-7-18/h4-14,23-24,26-30H,3,15-16H2,1-2H3,(H,37,43)/t23-,24-,26+,27+,28+,29+,30-/m1/s1
InChIKey	QJWFZAIOFCFHIA-CYEUKJIYSA-N
XLogP	6.09
TPSA	148.91 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.79
LogP ≤ 5	6.09
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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 19250664) is ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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](c3cc([N+](=O)[O-])ccc3OCc3ccc(C)cc3)c3sc(=O)[nH]c3S[C@H]42)cc1.

What is the InChIKey of ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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 QJWFZAIOFCFHIA-CYEUKJIYSA-N. The full InChI is InChI=1S/C36H31N3O8S2/c1-3-46-35(42)19-8-10-20(11-9-19)38-33(40)28-23-15-24(29(28)34(38)41)30-27(23)26(31-32(48-30)37-36(43)49-31)22-14-21(39(44)45)12-13-25(22)47-16-18-6-4-17(2)5-7-18/h4-14,23-24,26-30H,3,15-16H2,1-2H3,(H,37,43)/t23-,24-,26+,27+,28+,29+,30-/m1/s1.

What are the key properties of ethyl 4-[(1R,2R,9R,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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 697.79 g/mol, XLogP of 6.09, 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,10S,11S,12S,16R)-9-[2-[(4-methylphenyl)methoxy]-5-nitrophenyl]-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 19250664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).