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

C27H35BrN2O7S — CID 58213013

IUPACethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-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](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C27H35BrN2O7S/c1-2-36-26(33)27-15-18(27)8-6-4-3-5-7-9-22(29)25(32)30-17-20(14-23(30)24(31)16-27)37-38(34,35)21-12-10-19(28)11-13-21/h6,8,10-13,18,20,22-23H,2-5,7,9,14-17,29H2,1H3/b8-6-/t18-,20+,22+,23+,27-/m1/s1
InChIKeyRPUCSJYITLNHJQ-UQZQKKKZSA-N
MW611.56 g/mol
LogP3.50
Rot. Bonds5

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

ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 58213013) has the molecular formula C27H35BrN2O7S and a molecular weight of 611.56 g/mol. Its IUPAC name is ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-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)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
PubChem CID58213013
Molecular FormulaC27H35BrN2O7S
Molecular Weight611.56 g/mol
Exact Mass610.13
IUPAC Nameethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-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](N)CCCCC/C=C\[C@@H]1C2
InChIInChI=1S/C27H35BrN2O7S/c1-2-36-26(33)27-15-18(27)8-6-4-3-5-7-9-22(29)25(32)30-17-20(14-23(30)24(31)16-27)37-38(34,35)21-12-10-19(28)11-13-21/h6,8,10-13,18,20,22-23H,2-5,7,9,14-17,29H2,1H3/b8-6-/t18-,20+,22+,23+,27-/m1/s1
InChIKeyRPUCSJYITLNHJQ-UQZQKKKZSA-N
XLogP3.50
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-14-amino-18-(4-bromophenyl)sulfonyloxy-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)-14-amino-18-(4-bromophenyl)sulfonyloxy-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)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 58213013) is ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-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)-14-amino-18-(4-bromophenyl)sulfonyloxy-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)-14-amino-18-(4-bromophenyl)sulfonyloxy-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](N)CCCCC/C=C\[C@@H]1C2.
What is the InChIKey of ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
The InChIKey is RPUCSJYITLNHJQ-UQZQKKKZSA-N. The full InChI is InChI=1S/C27H35BrN2O7S/c1-2-36-26(33)27-15-18(27)8-6-4-3-5-7-9-22(29)25(32)30-17-20(14-23(30)24(31)16-27)37-38(34,35)21-12-10-19(28)11-13-21/h6,8,10-13,18,20,22-23H,2-5,7,9,14-17,29H2,1H3/b8-6-/t18-,20+,22+,23+,27-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 611.56 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,7Z,14S,18S)-14-amino-18-(4-bromophenyl)sulfonyloxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 58213013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).