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

C28H36BrNO7S — CID 58212827

IUPACethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C28H36BrNO7S/c1-3-36-27(33)28-16-20(28)10-8-6-4-5-7-9-19(2)26(32)30-18-22(15-24(30)25(31)17-28)37-38(34,35)23-13-11-21(29)12-14-23/h8,10-14,19-20,22,24H,3-7,9,15-18H2,1-2H3/b10-8-/t19-,20+,22-,24-,28+/m0/s1
InChIKeyIDQZTUJZAMRERI-RRXCQZAKSA-N
MW610.57 g/mol
LogP4.81
Rot. Bonds5

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

ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58212827) has the molecular formula C28H36BrNO7S and a molecular weight of 610.57 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58212827
Molecular FormulaC28H36BrNO7S
Molecular Weight610.57 g/mol
Exact Mass609.14
IUPAC Nameethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C28H36BrNO7S/c1-3-36-27(33)28-16-20(28)10-8-6-4-5-7-9-19(2)26(32)30-18-22(15-24(30)25(31)17-28)37-38(34,35)23-13-11-21(29)12-14-23/h8,10-14,19-20,22,24H,3-7,9,15-18H2,1-2H3/b10-8-/t19-,20+,22-,24-,28+/m0/s1
InChIKeyIDQZTUJZAMRERI-RRXCQZAKSA-N
XLogP4.81
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-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 ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58212827) is ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@]12CC(=O)[C@@H]3C[C@H](OS(=O)(=O)c4ccc(Br)cc4)CN3C(=O)[C@@H](C)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is IDQZTUJZAMRERI-RRXCQZAKSA-N. The full InChI is InChI=1S/C28H36BrNO7S/c1-3-36-27(33)28-16-20(28)10-8-6-4-5-7-9-19(2)26(32)30-18-22(15-24(30)25(31)17-28)37-38(34,35)23-13-11-21(29)12-14-23/h8,10-14,19-20,22,24H,3-7,9,15-18H2,1-2H3/b10-8-/t19-,20+,22-,24-,28+/m0/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 610.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-14-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58212827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).