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

C48H50F3NO14 — CID 6712036

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

[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 6712036) has the molecular formula C48H50F3NO14 and a molecular weight of 921.91 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 6712036
• Molecular Formula: C48H50F3NO14
• Molecular Weight: 921.91 g/mol
• Exact Mass: 921.32
• IUPAC Name: [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-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(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)C(NC(=O)c4ccc(C(F)(F)F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C48H50F3NO14/c1-24-31(64-43(60)36(56)35(27-13-9-7-10-14-27)52-41(58)28-17-19-30(20-18-28)48(49,50)51)22-47(61)40(65-42(59)29-15-11-8-12-16-29)38-45(6,32(55)21-33-46(38,23-62-33)66-26(3)54)39(57)37(63-25(2)53)34(24)44(47,4)5/h7-20,31-33,35-38,40,55-56,61H,21-23H2,1-6H3,(H,52,58)/t31?,32-,33+,35?,36?,37+,38?,40?,45+,46-,47+/m0/s1
• InChIKey: FJKXRFDTELYEGH-HXZKEHTGSA-N
• XLogP: 4.75
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.91
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 6712036) is [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-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(C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)C(O)C(NC(=O)c4ccc(C(F)(F)F)cc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

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

The InChIKey is FJKXRFDTELYEGH-HXZKEHTGSA-N. The full InChI is InChI=1S/C48H50F3NO14/c1-24-31(64-43(60)36(56)35(27-13-9-7-10-14-27)52-41(58)28-17-19-30(20-18-28)48(49,50)51)22-47(61)40(65-42(59)29-15-11-8-12-16-29)38-45(6,32(55)21-33-46(38,23-62-33)66-26(3)54)39(57)37(63-25(2)53)34(24)44(47,4)5/h7-20,31-33,35-38,40,55-56,61H,21-23H2,1-6H3,(H,52,58)/t31?,32-,33+,35?,36?,37+,38?,40?,45+,46-,47+/m0/s1.

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

[(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 921.91 g/mol, XLogP of 4.75, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-phenyl-3-[[4-(trifluoromethyl)benzoyl]amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 6712036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).