[(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C43H48Cl3NO15 — CID 131700457

About [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 131700457) has the molecular formula C43H48Cl3NO15 and a molecular weight of 925.21 g/mol. Its IUPAC name is [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 131700457
• Molecular Formula: C43H48Cl3NO15
• Molecular Weight: 925.21 g/mol
• Exact Mass: 923.21
• IUPAC Name: [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@H]3OCC3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C43H48Cl3NO15/c1-21-26(59-37(53)31(50)30(47)24-13-9-7-10-14-24)18-42(55)35(61-36(52)25-15-11-8-12-16-25)33-40(6,34(51)32(58-22(2)48)29(21)39(42,4)5)27(60-38(54)57-20-43(44,45)46)17-28-41(33,19-56-28)62-23(3)49/h7-16,26-28,30-33,35,50,55H,17-20,47H2,1-6H3/t26-,27+,28-,30-,31+,32-,33-,35-,40-,41?,42-/m1/s1
• InChIKey: KVRBBGQICGEZIW-RTUQLTGHSA-N
• XLogP: 4.80
• TPSA: 233.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.21
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 131700457) is [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)OCC(Cl)(Cl)Cl)C[C@H]3OCC3(OC(C)=O)[C@@H]2[C@@H](OC(=O)c2ccccc2)[C@]2(O)C[C@@H](OC(=O)[C@@H](O)[C@H](N)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is KVRBBGQICGEZIW-RTUQLTGHSA-N. The full InChI is InChI=1S/C43H48Cl3NO15/c1-21-26(59-37(53)31(50)30(47)24-13-9-7-10-14-24)18-42(55)35(61-36(52)25-15-11-8-12-16-25)33-40(6,34(51)32(58-22(2)48)29(21)39(42,4)5)27(60-38(54)57-20-43(44,45)46)17-28-41(33,19-56-28)62-23(3)49/h7-16,26-28,30-33,35,50,55H,17-20,47H2,1-6H3/t26-,27+,28-,30-,31+,32-,33-,35-,40-,41?,42-/m1/s1.

What are the key properties of [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 925.21 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-15-[(2S,3R)-3-amino-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 131700457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).