[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C46H54N2O12S — CID 87695994

IUPAC[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-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@H]2O[C@@]2(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C46H54N2O12S/c1-7-10-32-42(59-44(55)56-26-29-13-16-31(17-14-29)57-40(52)12-9-22-48-38(50)19-20-39(48)51)27(2)11-8-21-46(6)37(60-46)24-34(30-15-18-35-33(23-30)47-28(3)61-35)58-41(53)25-36(49)45(4,5)43(32)54/h7,13-20,23,27,32,34,36-37,42,49H,1,8-12,21-22,24-26H2,2-6H3/t27-,32+,34-,36-,37+,42-,46-/m0/s1
InChIKeyQNCSRMCRIJDIBQ-MXOVRSMKSA-N
MW859.01 g/mol
LogP7.43
Rot. Bonds11

About [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 87695994) has the molecular formula C46H54N2O12S and a molecular weight of 859.01 g/mol. Its IUPAC name is [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID87695994
Molecular FormulaC46H54N2O12S
Molecular Weight859.01 g/mol
Exact Mass858.34
IUPAC Name[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-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@H]2O[C@@]2(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C46H54N2O12S/c1-7-10-32-42(59-44(55)56-26-29-13-16-31(17-14-29)57-40(52)12-9-22-48-38(50)19-20-39(48)51)27(2)11-8-21-46(6)37(60-46)24-34(30-15-18-35-33(23-30)47-28(3)61-35)58-41(53)25-36(49)45(4,5)43(32)54/h7,13-20,23,27,32,34,36-37,42,49H,1,8-12,21-22,24-26H2,2-6H3/t27-,32+,34-,36-,37+,42-,46-/m0/s1
InChIKeyQNCSRMCRIJDIBQ-MXOVRSMKSA-N
XLogP7.43
TPSA188.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-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-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 87695994) is [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-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@H]2O[C@@]2(C)CCC[C@H](C)[C@@H]1OC(=O)OCc1ccc(OC(=O)CCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is QNCSRMCRIJDIBQ-MXOVRSMKSA-N. The full InChI is InChI=1S/C46H54N2O12S/c1-7-10-32-42(59-44(55)56-26-29-13-16-31(17-14-29)57-40(52)12-9-22-48-38(50)19-20-39(48)51)27(2)11-8-21-46(6)37(60-46)24-34(30-15-18-35-33(23-30)47-28(3)61-35)58-41(53)25-36(49)45(4,5)43(32)54/h7,13-20,23,27,32,34,36-37,42,49H,1,8-12,21-22,24-26H2,2-6H3/t27-,32+,34-,36-,37+,42-,46-/m0/s1.
What are the key properties of [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 859.01 g/mol, XLogP of 7.43, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3S,7S,10R,11S,12S,16S)-7-hydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-5,9-dioxo-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl]oxycarbonyloxymethyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 87695994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).