[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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

C46H49Cl6NO17 — CID 11768343

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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 11768343) has the molecular formula C46H49Cl6NO17 and a molecular weight of 1100.61 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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: 11768343
• Molecular Formula: C46H49Cl6NO17
• Molecular Weight: 1100.61 g/mol
• Exact Mass: 1097.11
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C46H49Cl6NO17/c1-22-27(67-38(59)32(56)31(25-13-9-7-10-14-25)53-39(60)64-20-45(47,48)49)18-44(62)36(69-37(58)26-15-11-8-12-16-26)34-42(6,35(57)33(66-23(2)54)30(22)41(44,4)5)28(68-40(61)65-21-46(50,51)52)17-29-43(34,19-63-29)70-24(3)55/h7-16,27-29,31-34,36,56,62H,17-21H2,1-6H3,(H,53,60)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1
• InChIKey: LDNZDZLTDNKMIJ-BGKJQISDSA-N
• XLogP: 6.93
• TPSA: 245.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.61
LogP ≤ 5	6.93
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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 11768343) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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 LDNZDZLTDNKMIJ-BGKJQISDSA-N. The full InChI is InChI=1S/C46H49Cl6NO17/c1-22-27(67-38(59)32(56)31(25-13-9-7-10-14-25)53-39(60)64-20-45(47,48)49)18-44(62)36(69-37(58)26-15-11-8-12-16-26)34-42(6,35(57)33(66-23(2)54)30(22)41(44,4)5)28(68-40(61)65-21-46(50,51)52)17-29-43(34,19-63-29)70-24(3)55/h7-16,27-29,31-34,36,56,62H,17-21H2,1-6H3,(H,53,60)/t27-,28-,29+,31-,32+,33+,34-,36-,42+,43-,44+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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 1100.61 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(2,2,2-trichloroethoxycarbonylamino)propanoyl]oxy-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 11768343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).