[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C48H58N2O12S — CID 87695928

IUPAC[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CCC1C(=O)C(C)(C)C(OC(=O)OCc2ccc(OC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O
InChIInChI=1S/C48H58N2O12S/c1-7-12-34-44(55)29(2)13-11-23-48(6)39(62-48)26-36(32-17-20-37-35(25-32)49-30(3)63-37)60-43(54)27-38(47(4,5)45(34)56)61-46(57)58-28-31-15-18-33(19-16-31)59-42(53)14-9-8-10-24-50-40(51)21-22-41(50)52/h7,15-22,25,29,34,36,38-39,44,55H,1,8-14,23-24,26-28H2,2-6H3
InChIKeyBXWVXCUFSGRDPC-UHFFFAOYSA-N
MW887.06 g/mol
LogP8.21
Rot. Bonds13

About [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 87695928) has the molecular formula C48H58N2O12S and a molecular weight of 887.06 g/mol. Its IUPAC name is [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID87695928
Molecular FormulaC48H58N2O12S
Molecular Weight887.06 g/mol
Exact Mass886.37
IUPAC Name[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESC=CCC1C(=O)C(C)(C)C(OC(=O)OCc2ccc(OC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O
InChIInChI=1S/C48H58N2O12S/c1-7-12-34-44(55)29(2)13-11-23-48(6)39(62-48)26-36(32-17-20-37-35(25-32)49-30(3)63-37)60-43(54)27-38(47(4,5)45(34)56)61-46(57)58-28-31-15-18-33(19-16-31)59-42(53)14-9-8-10-24-50-40(51)21-22-41(50)52/h7,15-22,25,29,34,36,38-39,44,55H,1,8-14,23-24,26-28H2,2-6H3
InChIKeyBXWVXCUFSGRDPC-UHFFFAOYSA-N
XLogP8.21
TPSA188.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.06
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 87695928) is [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is C=CCC1C(=O)C(C)(C)C(OC(=O)OCc2ccc(OC(=O)CCCCCN3C(=O)C=CC3=O)cc2)CC(=O)OC(c2ccc3sc(C)nc3c2)CC2OC2(C)CCCC(C)C1O.
What is the InChIKey of [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is BXWVXCUFSGRDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N2O12S/c1-7-12-34-44(55)29(2)13-11-23-48(6)39(62-48)26-36(32-17-20-37-35(25-32)49-30(3)63-37)60-43(54)27-38(47(4,5)45(34)56)61-46(57)58-28-31-15-18-33(19-16-31)59-42(53)14-9-8-10-24-50-40(51)21-22-41(50)52/h7,15-22,25,29,34,36,38-39,44,55H,1,8-14,23-24,26-28H2,2-6H3.
What are the key properties of [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 887.06 g/mol, XLogP of 8.21, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[11-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-7-yl]oxycarbonyloxymethyl]phenyl] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 87695928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).