[2-chloro-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

C46H53ClN2O11S — CID 69105350

IUPAC[2-chloro-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)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1
InChIInChI=1S/C46H53ClN2O11S/c1-7-10-32-43(60-45(56)57-26-30-15-18-36(33(47)23-30)59-41(53)13-9-22-49-39(51)20-21-40(49)52)28(3)12-8-11-27(2)14-17-35(31-16-19-37-34(24-31)48-29(4)61-37)58-42(54)25-38(50)46(5,6)44(32)55/h7,14-16,18-21,23-24,28,32,35,38,43,50H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1
InChIKeyRXHLPWUYDCBQTO-TUFIZIRDSA-N
MW877.45 g/mol
LogP8.87
Rot. Bonds11

About [2-chloro-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

[2-chloro-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 69105350) has the molecular formula C46H53ClN2O11S and a molecular weight of 877.45 g/mol. Its IUPAC name is [2-chloro-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[2-chloro-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 CID69105350
Molecular FormulaC46H53ClN2O11S
Molecular Weight877.45 g/mol
Exact Mass876.31
IUPAC Name[2-chloro-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)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1
InChIInChI=1S/C46H53ClN2O11S/c1-7-10-32-43(60-45(56)57-26-30-15-18-36(33(47)23-30)59-41(53)13-9-22-49-39(51)20-21-40(49)52)28(3)12-8-11-27(2)14-17-35(31-16-19-37-34(24-31)48-29(4)61-37)58-42(54)25-38(50)46(5,6)44(32)55/h7,14-16,18-21,23-24,28,32,35,38,43,50H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1
InChIKeyRXHLPWUYDCBQTO-TUFIZIRDSA-N
XLogP8.87
TPSA175.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.45
LogP ≤ 58.87
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 [2-chloro-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 [2-chloro-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 [2-chloro-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 69105350) is [2-chloro-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 [2-chloro-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 [2-chloro-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)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)c(Cl)c1.
What is the InChIKey of [2-chloro-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 RXHLPWUYDCBQTO-TUFIZIRDSA-N. The full InChI is InChI=1S/C46H53ClN2O11S/c1-7-10-32-43(60-45(56)57-26-30-15-18-36(33(47)23-30)59-41(53)13-9-22-49-39(51)20-21-40(49)52)28(3)12-8-11-27(2)14-17-35(31-16-19-37-34(24-31)48-29(4)61-37)58-42(54)25-38(50)46(5,6)44(32)55/h7,14-16,18-21,23-24,28,32,35,38,43,50H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1.
What are the key properties of [2-chloro-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?
[2-chloro-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 877.45 g/mol, XLogP of 8.87, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-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 69105350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).