[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate

C53H68N2O12S — CID 87696069

IUPAC[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate
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)CCCCCCCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C53H68N2O12S/c1-7-17-39-49(66-51(62)63-33-36-20-23-38(24-21-36)64-47(59)19-14-12-10-8-9-11-13-15-29-55-45(57)26-27-46(55)58)34(2)18-16-28-53(6)44(67-53)31-41(37-22-25-42-40(30-37)54-35(3)68-42)65-48(60)32-43(56)52(4,5)50(39)61/h7,20-27,30,34,39,41,43-44,49,56H,1,8-19,28-29,31-33H2,2-6H3/t34-,39+,41-,43-,44-,49-,53+/m0/s1
InChIKeySZAGEJMPNMHWII-OBNHUISFSA-N
MW957.20 g/mol
LogP10.16
Rot. Bonds18

About [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate

[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate (PubChem CID 87696069) has the molecular formula C53H68N2O12S and a molecular weight of 957.20 g/mol. Its IUPAC name is [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate.

Molecular Properties

Compound Name[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate
PubChem CID87696069
Molecular FormulaC53H68N2O12S
Molecular Weight957.20 g/mol
Exact Mass956.45
IUPAC Name[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate
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)CCCCCCCCCCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C53H68N2O12S/c1-7-17-39-49(66-51(62)63-33-36-20-23-38(24-21-36)64-47(59)19-14-12-10-8-9-11-13-15-29-55-45(57)26-27-46(55)58)34(2)18-16-28-53(6)44(67-53)31-41(37-22-25-42-40(30-37)54-35(3)68-42)65-48(60)32-43(56)52(4,5)50(39)61/h7,20-27,30,34,39,41,43-44,49,56H,1,8-19,28-29,31-33H2,2-6H3/t34-,39+,41-,43-,44-,49-,53+/m0/s1
InChIKeySZAGEJMPNMHWII-OBNHUISFSA-N
XLogP10.16
TPSA188.23 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.20
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

Analyze [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The IUPAC name of [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate (CID 87696069) is [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate.
What is the SMILES notation for [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The canonical SMILES for [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate 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)CCCCCCCCCCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
The InChIKey is SZAGEJMPNMHWII-OBNHUISFSA-N. The full InChI is InChI=1S/C53H68N2O12S/c1-7-17-39-49(66-51(62)63-33-36-20-23-38(24-21-36)64-47(59)19-14-12-10-8-9-11-13-15-29-55-45(57)26-27-46(55)58)34(2)18-16-28-53(6)44(67-53)31-41(37-22-25-42-40(30-37)54-35(3)68-42)65-48(60)32-43(56)52(4,5)50(39)61/h7,20-27,30,34,39,41,43-44,49,56H,1,8-19,28-29,31-33H2,2-6H3/t34-,39+,41-,43-,44-,49-,53+/m0/s1.
What are the key properties of [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate?
[4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate has a molecular weight of 957.20 g/mol, XLogP of 10.16, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,3S,7S,10R,11S,12S,16R)-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] 11-(2,5-dioxopyrrol-1-yl)undecanoate is sourced from PubChem (CID 87696069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).