[(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate

C38H46N2O10S — CID 91019550

About [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate

[(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate (PubChem CID 91019550) has the molecular formula C38H46N2O10S and a molecular weight of 722.86 g/mol. Its IUPAC name is [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate.

Molecular Properties

• Compound Name: [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate
• PubChem CID: 91019550
• Molecular Formula: C38H46N2O10S
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.29
• IUPAC Name: [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate
• SMILES: C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2cccc([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O
• InChI: InChI=1S/C38H46N2O10S/c1-7-10-27-34(42)22(2)11-9-16-38(6)32(50-38)19-29(25-14-15-30-28(18-25)39-23(3)51-30)48-33(41)20-31(37(4,5)35(27)43)49-36(44)47-21-24-12-8-13-26(17-24)40(45)46/h7-8,12-15,17-18,22,27,29,31-32,34,42H,1,9-11,16,19-21H2,2-6H3/t22-,27+,29-,31-,32-,34?,38+/m0/s1
• InChIKey: YDXJEMCZXLLOLD-LXYLHVLSSA-N
• XLogP: 7.73
• TPSA: 167.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate?

The IUPAC name of [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate (CID 91019550) is [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate.

What is the SMILES notation for [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate?

The canonical SMILES for [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate is C=CC[C@H]1C(=O)C(C)(C)[C@@H](OC(=O)OCc2cccc([N+](=O)[O-])c2)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O.

What is the InChIKey of [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate?

The InChIKey is YDXJEMCZXLLOLD-LXYLHVLSSA-N. The full InChI is InChI=1S/C38H46N2O10S/c1-7-10-27-34(42)22(2)11-9-16-38(6)32(50-38)19-29(25-14-15-30-28(18-25)39-23(3)51-30)48-33(41)20-31(37(4,5)35(27)43)49-36(44)47-21-24-12-8-13-26(17-24)40(45)46/h7-8,12-15,17-18,22,27,29,31-32,34,42H,1,9-11,16,19-21H2,2-6H3/t22-,27+,29-,31-,32-,34?,38+/m0/s1.

What are the key properties of [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate?

[(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate has a molecular weight of 722.86 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7S,10R,12S,16R)-11-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-7-yl] (3-nitrophenyl)methyl carbonate is sourced from PubChem (CID 91019550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).