[(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

C45H58N2O17 — CID 10395961

About [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate

[(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (PubChem CID 10395961) has the molecular formula C45H58N2O17 and a molecular weight of 898.96 g/mol. Its IUPAC name is [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• PubChem CID: 10395961
• Molecular Formula: C45H58N2O17
• Molecular Weight: 898.96 g/mol
• Exact Mass: 898.37
• IUPAC Name: [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C4OC(=O)OC4([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C45H58N2O17/c1-21(2)18-25(46-38(54)63-41(5,6)7)29(50)37(53)58-30-22(3)28-31(59-39(55)47(11)12)33(51)43(10)26(49)19-27-44(20-57-27,62-23(4)48)32(43)35(60-36(52)24-16-14-13-15-17-24)45(42(28,8)9)34(30)61-40(56)64-45/h13-18,25-27,29-32,34-35,49-50H,19-20H2,1-12H3,(H,46,54)/t25-,26-,27+,29+,30+,31+,32-,34?,35-,43+,44-,45?/m0/s1
• InChIKey: HWBYIAOMWNILAA-CTVFGTLISA-N
• XLogP: 3.71
• TPSA: 249.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.96
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The IUPAC name of [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate (CID 10395961) is [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C4OC(=O)OC4([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

The InChIKey is HWBYIAOMWNILAA-CTVFGTLISA-N. The full InChI is InChI=1S/C45H58N2O17/c1-21(2)18-25(46-38(54)63-41(5,6)7)29(50)37(53)58-30-22(3)28-31(59-39(55)47(11)12)33(51)43(10)26(49)19-27-44(20-57-27,62-23(4)48)32(43)35(60-36(52)24-16-14-13-15-17-24)45(42(28,8)9)34(30)61-40(56)64-45/h13-18,25-27,29-32,34-35,49-50H,19-20H2,1-12H3,(H,46,54)/t25-,26-,27+,29+,30+,31+,32-,34?,35-,43+,44-,45?/m0/s1.

What are the key properties of [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate?

[(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate has a molecular weight of 898.96 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,7R,9S,10S,12R,15R)-4-acetyloxy-12-(dimethylcarbamoyloxy)-9-hydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,20,20-tetramethyl-11,18-dioxo-6,17,19-trioxapentacyclo[11.6.1.01,16.03,10.04,7]icos-13-en-2-yl] benzoate is sourced from PubChem (CID 10395961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).