3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate

C37H50N4O12 — CID 67287894

About 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate (PubChem CID 67287894) has the molecular formula C37H50N4O12 and a molecular weight of 742.82 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate
• PubChem CID: 67287894
• Molecular Formula: C37H50N4O12
• Molecular Weight: 742.82 g/mol
• Exact Mass: 742.34
• IUPAC Name: 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate
• SMILES: CCOC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C(=O)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H50N4O12/c1-8-50-32(45)37-21-24(37)14-12-10-9-11-13-15-27(38-33(46)52-35(2,3)4)29(42)39-22-26(51-31(44)23-16-18-25(19-17-23)41(48)49)20-28(39)30(43)40(37)34(47)53-36(5,6)7/h12,14,16-19,24,26-28H,8-11,13,15,20-22H2,1-7H3,(H,38,46)/b14-12-/t24?,26-,27+,28+,37-/m1/s1
• InChIKey: UZCJWQNKVWMEJP-RGBCKAJHSA-N
• XLogP: 5.22
• TPSA: 200.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.82
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate (CID 67287894) is 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate is CCOC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1C(=O)N2C(=O)OC(C)(C)C.

What is the InChIKey of 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate?

The InChIKey is UZCJWQNKVWMEJP-RGBCKAJHSA-N. The full InChI is InChI=1S/C37H50N4O12/c1-8-50-32(45)37-21-24(37)14-12-10-9-11-13-15-27(38-33(46)52-35(2,3)4)29(42)39-22-26(51-31(44)23-16-18-25(19-17-23)41(48)49)20-28(39)30(43)40(37)34(47)53-36(5,6)7/h12,14,16-19,24,26-28H,8-11,13,15,20-22H2,1-7H3,(H,38,46)/b14-12-/t24?,26-,27+,28+,37-/m1/s1.

What are the key properties of 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate?

3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate has a molecular weight of 742.82 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 4-O-ethyl (1S,4R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(4-nitrobenzoyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-3,4-dicarboxylate is sourced from PubChem (CID 67287894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).