[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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

C52H68N2O11SSi — CID 87696007

IUPAC[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C52H68N2O11SSi/c1-12-15-39-48(64-50(60)61-32-36-20-23-38(24-21-36)62-46(57)18-14-29-54-44(55)27-28-45(54)56)34(3)17-13-16-33(2)19-25-41(37-22-26-42-40(30-37)53-35(4)66-42)63-47(58)31-43(52(8,9)49(39)59)65-67(10,11)51(5,6)7/h12,19-24,26-28,30,34,39,41,43,48H,1,13-18,25,29,31-32H2,2-11H3/t34-,39+,41-,43-,48-/m0/s1
InChIKeyQYWCDTIZMFMMTR-WBLAJWHJSA-N
MW957.27 g/mol
LogP11.25
Rot. Bonds13

About [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 87696007) has the molecular formula C52H68N2O11SSi and a molecular weight of 957.27 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 CID87696007
Molecular FormulaC52H68N2O11SSi
Molecular Weight957.27 g/mol
Exact Mass956.43
IUPAC Name[4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C52H68N2O11SSi/c1-12-15-39-48(64-50(60)61-32-36-20-23-38(24-21-36)62-46(57)18-14-29-54-44(55)27-28-45(54)56)34(3)17-13-16-33(2)19-25-41(37-22-26-42-40(30-37)53-35(4)66-42)63-47(58)31-43(52(8,9)49(39)59)65-67(10,11)51(5,6)7/h12,19-24,26-28,30,34,39,41,43,48H,1,13-18,25,29,31-32H2,2-11H3/t34-,39+,41-,43-,48-/m0/s1
InChIKeyQYWCDTIZMFMMTR-WBLAJWHJSA-N
XLogP11.25
TPSA164.70 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 87696007) is [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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[Si](C)(C)C(C)(C)C)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)CC=C(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 QYWCDTIZMFMMTR-WBLAJWHJSA-N. The full InChI is InChI=1S/C52H68N2O11SSi/c1-12-15-39-48(64-50(60)61-32-36-20-23-38(24-21-36)62-46(57)18-14-29-54-44(55)27-28-45(54)56)34(3)17-13-16-33(2)19-25-41(37-22-26-42-40(30-37)53-35(4)66-42)63-47(58)31-43(52(8,9)49(39)59)65-67(10,11)51(5,6)7/h12,19-24,26-28,30,34,39,41,43,48H,1,13-18,25,29,31-32H2,2-11H3/t34-,39+,41-,43-,48-/m0/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 957.27 g/mol, XLogP of 11.25, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S,7R,8S,9S,16S)-4-[tert-butyl(dimethyl)silyl]oxy-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 87696007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).