[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C52H67N3O13SSi — CID 87695898

IUPAC[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C52H67N3O13SSi/c1-12-15-37-48(67-50(61)64-31-35-20-23-41(39(28-35)55(62)63)66-46(58)18-14-27-54-44(56)25-26-45(54)57)33(3)17-13-16-32(2)19-22-40(36-21-24-42-38(29-36)53-34(4)69-42)65-47(59)30-43(52(8,9)49(37)60)68-70(10,11)51(5,6)7/h12,19-21,23-26,28-29,33,37,40,43,48H,1,13-18,22,27,30-31H2,2-11H3/t33-,37+,40-,43-,48-/m0/s1
InChIKeyMACUVEWASGFMGL-URNHQNQESA-N
MW1002.27 g/mol
LogP11.15
Rot. Bonds14

About [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 87695898) has the molecular formula C52H67N3O13SSi and a molecular weight of 1002.27 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID87695898
Molecular FormulaC52H67N3O13SSi
Molecular Weight1002.27 g/mol
Exact Mass1001.42
IUPAC Name[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C52H67N3O13SSi/c1-12-15-37-48(67-50(61)64-31-35-20-23-41(39(28-35)55(62)63)66-46(58)18-14-27-54-44(56)25-26-45(54)57)33(3)17-13-16-32(2)19-22-40(36-21-24-42-38(29-36)53-34(4)69-42)65-47(59)30-43(52(8,9)49(37)60)68-70(10,11)51(5,6)7/h12,19-21,23-26,28-29,33,37,40,43,48H,1,13-18,22,27,30-31H2,2-11H3/t33-,37+,40-,43-,48-/m0/s1
InChIKeyMACUVEWASGFMGL-URNHQNQESA-N
XLogP11.15
TPSA207.84 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.27
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 87695898) is [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is MACUVEWASGFMGL-URNHQNQESA-N. The full InChI is InChI=1S/C52H67N3O13SSi/c1-12-15-37-48(67-50(61)64-31-35-20-23-41(39(28-35)55(62)63)66-46(58)18-14-27-54-44(56)25-26-45(54)57)33(3)17-13-16-32(2)19-22-40(36-21-24-42-38(29-36)53-34(4)69-42)65-47(59)30-43(52(8,9)49(37)60)68-70(10,11)51(5,6)7/h12,19-21,23-26,28-29,33,37,40,43,48H,1,13-18,22,27,30-31H2,2-11H3/t33-,37+,40-,43-,48-/m0/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 1002.27 g/mol, XLogP of 11.15, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 87695898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).