[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium

C29H39BrN3O8S2+ — CID 58530304

IUPAC[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(Br)cc5)CN4C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C29H38BrN3O8S2/c1-28(13-14-28)43(39,40)32-27(36)29-16-19(29)7-5-3-2-4-6-8-23(31)26(35)33-18-21(15-24(33)25(34)17-29)41-42(37,38)22-11-9-20(30)10-12-22/h5,7,9-12,19,21,23-24H,2-4,6,8,13-18,31H2,1H3,(H,32,36)/p+1/b7-5-/t19-,21-,23-,24-,29+/m0/s1
InChIKeyGUJFPFMBUIJQKZ-DSSJFSSWSA-O
MW701.68 g/mol
LogP2.22
Rot. Bonds6

About [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium

[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium (PubChem CID 58530304) has the molecular formula C29H39BrN3O8S2+ and a molecular weight of 701.68 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium.

Molecular Properties

Compound Name[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium
PubChem CID58530304
Molecular FormulaC29H39BrN3O8S2+
Molecular Weight701.68 g/mol
Exact Mass700.14
IUPAC Name[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium
SMILESCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(Br)cc5)CN4C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@H]2C3)CC1
InChIInChI=1S/C29H38BrN3O8S2/c1-28(13-14-28)43(39,40)32-27(36)29-16-19(29)7-5-3-2-4-6-8-23(31)26(35)33-18-21(15-24(33)25(34)17-29)41-42(37,38)22-11-9-20(30)10-12-22/h5,7,9-12,19,21,23-24H,2-4,6,8,13-18,31H2,1H3,(H,32,36)/p+1/b7-5-/t19-,21-,23-,24-,29+/m0/s1
InChIKeyGUJFPFMBUIJQKZ-DSSJFSSWSA-O
XLogP2.22
TPSA171.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.68
LogP ≤ 52.22
H-Bond Donors ≤ 52
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 [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium?
The IUPAC name of [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium (CID 58530304) is [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium.
What is the SMILES notation for [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium?
The canonical SMILES for [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium is CC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@H](OS(=O)(=O)c5ccc(Br)cc5)CN4C(=O)[C@@H]([NH3+])CCCCC/C=C\[C@H]2C3)CC1.
What is the InChIKey of [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium?
The InChIKey is GUJFPFMBUIJQKZ-DSSJFSSWSA-O. The full InChI is InChI=1S/C29H38BrN3O8S2/c1-28(13-14-28)43(39,40)32-27(36)29-16-19(29)7-5-3-2-4-6-8-23(31)26(35)33-18-21(15-24(33)25(34)17-29)41-42(37,38)22-11-9-20(30)10-12-22/h5,7,9-12,19,21,23-24H,2-4,6,8,13-18,31H2,1H3,(H,32,36)/p+1/b7-5-/t19-,21-,23-,24-,29+/m0/s1.
What are the key properties of [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium?
[(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium has a molecular weight of 701.68 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R,7Z,14S,18S)-18-(4-bromophenyl)sulfonyloxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium is sourced from PubChem (CID 58530304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).