[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C46H53N3O13S — CID 69105303

IUPAC[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 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)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C46H53N3O13S/c1-7-10-32-43(54)28(3)12-8-11-27(2)14-17-35(31-16-19-37-33(24-31)47-29(4)63-37)60-42(53)25-38(46(5,6)44(32)55)62-45(56)59-26-30-15-18-36(34(23-30)49(57)58)61-41(52)13-9-22-48-39(50)20-21-40(48)51/h7,14-16,18-21,23-24,28,32,35,38,43,54H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1
InChIKeyVOBHMINUHCJYNF-TUFIZIRDSA-N
MW888.00 g/mol
LogP8.12
Rot. Bonds12

About [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69105303) has the molecular formula C46H53N3O13S and a molecular weight of 888.00 g/mol. Its IUPAC name is [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69105303
Molecular FormulaC46H53N3O13S
Molecular Weight888.00 g/mol
Exact Mass887.33
IUPAC Name[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 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)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C46H53N3O13S/c1-7-10-32-43(54)28(3)12-8-11-27(2)14-17-35(31-16-19-37-33(24-31)47-29(4)63-37)60-42(53)25-38(46(5,6)44(32)55)62-45(56)59-26-30-15-18-36(34(23-30)49(57)58)61-41(52)13-9-22-48-39(50)20-21-40(48)51/h7,14-16,18-21,23-24,28,32,35,38,43,54H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1
InChIKeyVOBHMINUHCJYNF-TUFIZIRDSA-N
XLogP8.12
TPSA218.84 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 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,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69105303) is [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 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)c([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is VOBHMINUHCJYNF-TUFIZIRDSA-N. The full InChI is InChI=1S/C46H53N3O13S/c1-7-10-32-43(54)28(3)12-8-11-27(2)14-17-35(31-16-19-37-33(24-31)47-29(4)63-37)60-42(53)25-38(46(5,6)44(32)55)62-45(56)59-26-30-15-18-36(34(23-30)49(57)58)61-41(52)13-9-22-48-39(50)20-21-40(48)51/h7,14-16,18-21,23-24,28,32,35,38,43,54H,1,8-13,17,22,25-26H2,2-6H3/b27-14-/t28-,32+,35-,38-,43-/m0/s1.
What are the key properties of [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?
[4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 888.00 g/mol, XLogP of 8.12, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4S,7R,8S,9S,13Z,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]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69105303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).