methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C31H41BrN2O9S — CID 58530211

IUPACmethyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C31H41BrN2O9S/c1-30(2,3)42-29(38)33-24-11-9-7-5-6-8-10-20-17-31(20,28(37)41-4)18-26(35)25-16-22(19-34(25)27(24)36)43-44(39,40)23-14-12-21(32)13-15-23/h8,10,12-15,20,22,24-25H,5-7,9,11,16-19H2,1-4H3,(H,33,38)/b10-8-/t20-,22-,24-,25-,31+/m0/s1
InChIKeySYPZEPJWVQOVDG-HHJXTYBYSA-N
MW697.64 g/mol
LogP4.68
Rot. Bonds5

About methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58530211) has the molecular formula C31H41BrN2O9S and a molecular weight of 697.64 g/mol. Its IUPAC name is methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58530211
Molecular FormulaC31H41BrN2O9S
Molecular Weight697.64 g/mol
Exact Mass696.17
IUPAC Namemethyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@H]1C2
InChIInChI=1S/C31H41BrN2O9S/c1-30(2,3)42-29(38)33-24-11-9-7-5-6-8-10-20-17-31(20,28(37)41-4)18-26(35)25-16-22(19-34(25)27(24)36)43-44(39,40)23-14-12-21(32)13-15-23/h8,10,12-15,20,22,24-25H,5-7,9,11,16-19H2,1-4H3,(H,33,38)/b10-8-/t20-,22-,24-,25-,31+/m0/s1
InChIKeySYPZEPJWVQOVDG-HHJXTYBYSA-N
XLogP4.68
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58530211) is methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCC/C=C\[C@H]1C2.
What is the InChIKey of methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is SYPZEPJWVQOVDG-HHJXTYBYSA-N. The full InChI is InChI=1S/C31H41BrN2O9S/c1-30(2,3)42-29(38)33-24-11-9-7-5-6-8-10-20-17-31(20,28(37)41-4)18-26(35)25-16-22(19-34(25)27(24)36)43-44(39,40)23-14-12-21(32)13-15-23/h8,10,12-15,20,22,24-25H,5-7,9,11,16-19H2,1-4H3,(H,33,38)/b10-8-/t20-,22-,24-,25-,31+/m0/s1.
What are the key properties of methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 697.64 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58530211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).