[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C46H54N2O11S — CID 69105405

IUPAC[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCCC(C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C46H54N2O11S/c1-7-10-34-43(59-45(55)56-27-31-15-18-33(19-16-31)57-41(52)13-9-24-48-39(50)22-23-40(48)51)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(53)26-38(49)46(5,6)44(34)54/h7,14-19,21-23,25,29,34,36,38,43,49H,1,8-13,20,24,26-27H2,2-6H3/b28-14-/t29?,34-,36+,38+,43+/m1/s1
InChIKeyUOSVARCAAIQWNG-MWSCGDQUSA-N
MW843.01 g/mol
LogP8.22
Rot. Bonds11

About [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69105405) has the molecular formula C46H54N2O11S and a molecular weight of 843.01 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69105405
Molecular FormulaC46H54N2O11S
Molecular Weight843.01 g/mol
Exact Mass842.34
IUPAC Name[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCCC(C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C46H54N2O11S/c1-7-10-34-43(59-45(55)56-27-31-15-18-33(19-16-31)57-41(52)13-9-24-48-39(50)22-23-40(48)51)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(53)26-38(49)46(5,6)44(34)54/h7,14-19,21-23,25,29,34,36,38,43,49H,1,8-13,20,24,26-27H2,2-6H3/b28-14-/t29?,34-,36+,38+,43+/m1/s1
InChIKeyUOSVARCAAIQWNG-MWSCGDQUSA-N
XLogP8.22
TPSA175.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

Analyze [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 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,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69105405) is [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCCC(C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is UOSVARCAAIQWNG-MWSCGDQUSA-N. The full InChI is InChI=1S/C46H54N2O11S/c1-7-10-34-43(59-45(55)56-27-31-15-18-33(19-16-31)57-41(52)13-9-24-48-39(50)22-23-40(48)51)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(53)26-38(49)46(5,6)44(34)54/h7,14-19,21-23,25,29,34,36,38,43,49H,1,8-13,20,24,26-27H2,2-6H3/b28-14-/t29?,34-,36+,38+,43+/m1/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 843.01 g/mol, XLogP of 8.22, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S,7R,8S,9S,13Z,16S)-4-hydroxy-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]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69105405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).