(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-carboxylic acid

C30H39BrN2O9S — CID 58530353

IUPAC(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-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O
InChIInChI=1S/C30H39BrN2O9S/c1-29(2,3)41-28(38)32-23-10-8-6-4-5-7-9-19-16-30(19,27(36)37)17-25(34)24-15-21(18-33(24)26(23)35)42-43(39,40)22-13-11-20(31)12-14-22/h7,9,11-14,19,21,23-24H,4-6,8,10,15-18H2,1-3H3,(H,32,38)(H,36,37)/b9-7-/t19-,21-,23-,24-,30+/m0/s1
InChIKeyROSVWUHDNZXHAT-HBYRKVKZSA-N
MW683.62 g/mol
LogP4.59
Rot. Bonds5

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 58530353) has the molecular formula C30H39BrN2O9S and a molecular weight of 683.62 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID58530353
Molecular FormulaC30H39BrN2O9S
Molecular Weight683.62 g/mol
Exact Mass682.16
IUPAC Name(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-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O
InChIInChI=1S/C30H39BrN2O9S/c1-29(2,3)41-28(38)32-23-10-8-6-4-5-7-9-19-16-30(19,27(36)37)17-25(34)24-15-21(18-33(24)26(23)35)42-43(39,40)22-13-11-20(31)12-14-22/h7,9,11-14,19,21,23-24H,4-6,8,10,15-18H2,1-3H3,(H,32,38)(H,36,37)/b9-7-/t19-,21-,23-,24-,30+/m0/s1
InChIKeyROSVWUHDNZXHAT-HBYRKVKZSA-N
XLogP4.59
TPSA156.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.62
LogP ≤ 54.59
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-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid 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-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 58530353) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)O)CC(=O)[C@@H]2C[C@H](OS(=O)(=O)c3ccc(Br)cc3)CN2C1=O.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is ROSVWUHDNZXHAT-HBYRKVKZSA-N. The full InChI is InChI=1S/C30H39BrN2O9S/c1-29(2,3)41-28(38)32-23-10-8-6-4-5-7-9-19-16-30(19,27(36)37)17-25(34)24-15-21(18-33(24)26(23)35)42-43(39,40)22-13-11-20(31)12-14-22/h7,9,11-14,19,21,23-24H,4-6,8,10,15-18H2,1-3H3,(H,32,38)(H,36,37)/b9-7-/t19-,21-,23-,24-,30+/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 683.62 g/mol, XLogP of 4.59, 5 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-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58530353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).