[4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

C46H53N3O14S — CID 87695958

About [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate

[4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 87695958) has the molecular formula C46H53N3O14S and a molecular weight of 904.00 g/mol. Its IUPAC name is [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

• Compound Name: [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
• PubChem CID: 87695958
• Molecular Formula: C46H53N3O14S
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.32
• IUPAC Name: [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate
• SMILES: C=CC[C@@H]1C[C@@H](C)CCC[C@@]2(C)O[C@]2(OC(=O)OCc2ccc(OC(=O)CCCN3C(=O)C=CC3=O)c([N+](=O)[O-])c2)C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C1=O
• InChI: InChI=1S/C46H53N3O14S/c1-7-10-31-21-27(2)11-8-19-45(6)46(63-45,25-35(30-14-16-36-32(23-30)47-28(3)64-36)61-41(54)24-37(50)44(4,5)42(31)55)62-43(56)59-26-29-13-15-34(33(22-29)49(57)58)60-40(53)12-9-20-48-38(51)17-18-39(48)52/h7,13-18,22-23,27,31,35,37,50H,1,8-12,19-21,24-26H2,2-6H3/t27-,31+,35-,37-,45+,46+/m0/s1
• InChIKey: OEMBNWKPUHWWGX-SUNQAPPSSA-N
• XLogP: 7.69
• TPSA: 231.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.00
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?

The IUPAC name of [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 87695958) is [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate.

What is the SMILES notation for [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?

The canonical SMILES for [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is C=CC[C@@H]1C[C@@H](C)CCC[C@@]2(C)O[C@]2(OC(=O)OCc2ccc(OC(=O)CCCN3C(=O)C=CC3=O)c([N+](=O)[O-])c2)C[C@@H](c2ccc3sc(C)nc3c2)OC(=O)C[C@H](O)C(C)(C)C1=O.

What is the InChIKey of [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?

The InChIKey is OEMBNWKPUHWWGX-SUNQAPPSSA-N. The full InChI is InChI=1S/C46H53N3O14S/c1-7-10-31-21-27(2)11-8-19-45(6)46(63-45,25-35(30-14-16-36-32(23-30)47-28(3)64-36)61-41(54)24-37(50)44(4,5)42(31)55)62-43(56)59-26-29-13-15-34(33(22-29)49(57)58)60-40(53)12-9-20-48-38(51)17-18-39(48)52/h7,13-18,22-23,27,31,35,37,50H,1,8-12,19-21,24-26H2,2-6H3/t27-,31+,35-,37-,45+,46+/m0/s1.

What are the key properties of [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate?

[4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 904.00 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1S,3S,7S,10R,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-1-yl]oxycarbonyloxymethyl]-2-nitrophenyl] 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 87695958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).