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

C46H54N2O11S — CID 69105356

IUPAC[4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(OC(=O)CCCN3C(=O)C=CC3=O)cc2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C46H54N2O11S/c1-7-10-34-43(53)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(52)26-38(46(5,6)44(34)54)59-45(55)56-27-31-15-18-33(19-16-31)57-41(51)13-9-24-48-39(49)22-23-40(48)50/h7,14-19,21-23,25,29,34,36,38,43,53H,1,8-13,20,24,26-27H2,2-6H3/t29-,34+,36-,38-,43-/m0/s1
InChIKeyFXVXTGDNAJFVNY-NLNYOBFKSA-N
MW843.01 g/mol
LogP8.22
Rot. Bonds11

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

[4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69105356) has the molecular formula C46H54N2O11S and a molecular weight of 843.01 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69105356
Molecular FormulaC46H54N2O11S
Molecular Weight843.01 g/mol
Exact Mass842.34
IUPAC Name[4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESC=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(OC(=O)CCCN3C(=O)C=CC3=O)cc2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C46H54N2O11S/c1-7-10-34-43(53)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(52)26-38(46(5,6)44(34)54)59-45(55)56-27-31-15-18-33(19-16-31)57-41(51)13-9-24-48-39(49)22-23-40(48)50/h7,14-19,21-23,25,29,34,36,38,43,53H,1,8-13,20,24,26-27H2,2-6H3/t29-,34+,36-,38-,43-/m0/s1
InChIKeyFXVXTGDNAJFVNY-NLNYOBFKSA-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,16S)-8-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-4-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,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69105356) is [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2ccc(OC(=O)CCCN3C(=O)C=CC3=O)cc2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is FXVXTGDNAJFVNY-NLNYOBFKSA-N. The full InChI is InChI=1S/C46H54N2O11S/c1-7-10-34-43(53)29(3)12-8-11-28(2)14-20-36(32-17-21-37-35(25-32)47-30(4)60-37)58-42(52)26-38(46(5,6)44(34)54)59-45(55)56-27-31-15-18-33(19-16-31)57-41(51)13-9-24-48-39(49)22-23-40(48)50/h7,14-19,21-23,25,29,34,36,38,43,53H,1,8-13,20,24,26-27H2,2-6H3/t29-,34+,36-,38-,43-/m0/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[4-[[(4S,7R,8S,9S,16S)-8-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-4-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,16S)-8-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-4-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69105356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).