[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] 6-(2,5-dioxopyrrol-1-yl)hexanoate

C48H58N2O11S — CID 69105208

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] 6-(2,5-dioxopyrrol-1-yl)hexanoate
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)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C48H58N2O11S/c1-7-12-36-45(61-47(57)58-29-33-17-20-35(21-18-33)59-43(54)15-9-8-10-26-50-41(52)24-25-42(50)53)31(3)14-11-13-30(2)16-22-38(34-19-23-39-37(27-34)49-32(4)62-39)60-44(55)28-40(51)48(5,6)46(36)56/h7,16-21,23-25,27,31,36,38,40,45,51H,1,8-15,22,26,28-29H2,2-6H3/b30-16-/t31-,36+,38-,40-,45-/m0/s1
InChIKeyRRPCVWNICCVUBY-DNWNNKSMSA-N
MW871.06 g/mol
LogP9.00
Rot. Bonds13

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] 6-(2,5-dioxopyrrol-1-yl)hexanoate

[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] 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 69105208) has the molecular formula C48H58N2O11S and a molecular weight of 871.06 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] 6-(2,5-dioxopyrrol-1-yl)hexanoate.

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] 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID69105208
Molecular FormulaC48H58N2O11S
Molecular Weight871.06 g/mol
Exact Mass870.38
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] 6-(2,5-dioxopyrrol-1-yl)hexanoate
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)CCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C48H58N2O11S/c1-7-12-36-45(61-47(57)58-29-33-17-20-35(21-18-33)59-43(54)15-9-8-10-26-50-41(52)24-25-42(50)53)31(3)14-11-13-30(2)16-22-38(34-19-23-39-37(27-34)49-32(4)62-39)60-44(55)28-40(51)48(5,6)46(36)56/h7,16-21,23-25,27,31,36,38,40,45,51H,1,8-15,22,26,28-29H2,2-6H3/b30-16-/t31-,36+,38-,40-,45-/m0/s1
InChIKeyRRPCVWNICCVUBY-DNWNNKSMSA-N
XLogP9.00
TPSA175.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.06
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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'}

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] 6-(2,5-dioxopyrrol-1-yl)hexanoate 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] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
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] 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 69105208) 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] 6-(2,5-dioxopyrrol-1-yl)hexanoate.
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] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
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] 6-(2,5-dioxopyrrol-1-yl)hexanoate 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)CCCCCN2C(=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] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is RRPCVWNICCVUBY-DNWNNKSMSA-N. The full InChI is InChI=1S/C48H58N2O11S/c1-7-12-36-45(61-47(57)58-29-33-17-20-35(21-18-33)59-43(54)15-9-8-10-26-50-41(52)24-25-42(50)53)31(3)14-11-13-30(2)16-22-38(34-19-23-39-37(27-34)49-32(4)62-39)60-44(55)28-40(51)48(5,6)46(36)56/h7,16-21,23-25,27,31,36,38,40,45,51H,1,8-15,22,26,28-29H2,2-6H3/b30-16-/t31-,36+,38-,40-,45-/m0/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] 6-(2,5-dioxopyrrol-1-yl)hexanoate?
[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] 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 871.06 g/mol, XLogP of 9.00, 13 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] 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 69105208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).