[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C46H53ClN2O12S — CID 87695823

IUPAC[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1
InChIInChI=1S/C46H53ClN2O12S/c1-7-10-30-42(60-44(56)57-25-28-13-15-33(31(47)21-28)58-40(53)12-9-20-49-38(51)17-18-39(49)52)26(2)11-8-19-46(6)37(61-46)23-34(29-14-16-35-32(22-29)48-27(3)62-35)59-41(54)24-36(50)45(4,5)43(30)55/h7,13-18,21-22,26,30,34,36-37,42,50H,1,8-12,19-20,23-25H2,2-6H3
InChIKeyZVGVXNNJPLIIDJ-UHFFFAOYSA-N
MW893.45 g/mol
LogP8.08
Rot. Bonds11

About [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 87695823) has the molecular formula C46H53ClN2O12S and a molecular weight of 893.45 g/mol. Its IUPAC name is [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID87695823
Molecular FormulaC46H53ClN2O12S
Molecular Weight893.45 g/mol
Exact Mass892.30
IUPAC Name[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1
InChIInChI=1S/C46H53ClN2O12S/c1-7-10-30-42(60-44(56)57-25-28-13-15-33(31(47)21-28)58-40(53)12-9-20-49-38(51)17-18-39(49)52)26(2)11-8-19-46(6)37(61-46)23-34(29-14-16-35-32(22-29)48-27(3)62-35)59-41(54)24-36(50)45(4,5)43(30)55/h7,13-18,21-22,26,30,34,36-37,42,50H,1,8-12,19-20,23-25H2,2-6H3
InChIKeyZVGVXNNJPLIIDJ-UHFFFAOYSA-N
XLogP8.08
TPSA188.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.45
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 87695823) is [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=CCC1C(=O)C(C)(C)C(O)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is ZVGVXNNJPLIIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN2O12S/c1-7-10-30-42(60-44(56)57-25-28-13-15-33(31(47)21-28)58-40(53)12-9-20-49-38(51)17-18-39(49)52)26(2)11-8-19-46(6)37(61-46)23-34(29-14-16-35-32(22-29)48-27(3)62-35)59-41(54)24-36(50)45(4,5)43(30)55/h7,13-18,21-22,26,30,34,36-37,42,50H,1,8-12,19-20,23-25H2,2-6H3.
What are the key properties of [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 893.45 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[[7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 87695823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).