[(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C47H53NO15 — CID 126503373

About [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 126503373) has the molecular formula C47H53NO15 and a molecular weight of 871.93 g/mol. Its IUPAC name is [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• PubChem CID: 126503373
• Molecular Formula: C47H53NO15
• Molecular Weight: 871.93 g/mol
• Exact Mass: 871.34
• IUPAC Name: [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• SMILES: CC(=O)OC[C@@]1(O)C2C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)[C@@H](O)C[C@@H]1O)C3(C)C
• InChI: InChI=1S/C47H53NO15/c1-25-31(62-43(57)36(53)35(28-16-10-7-11-17-28)48-41(55)29-18-12-8-13-19-29)23-47(59)40(63-42(56)30-20-14-9-15-21-30)38-45(6,32(51)22-33(52)46(38,58)24-60-26(2)49)39(54)37(61-27(3)50)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-53,58-59H,22-24H2,1-6H3,(H,48,55)/t31?,32-,33-,35?,36+,37+,38?,40?,45+,46-,47+/m0/s1
• InChIKey: IQYMRGIQFZZVCP-HAGBZLSFSA-N
• XLogP: 2.69
• TPSA: 252.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.93
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The IUPAC name of [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 126503373) is [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

What is the SMILES notation for [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The canonical SMILES for [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC(=O)OC[C@@]1(O)C2C(OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]2(C)[C@@H](O)C[C@@H]1O)C3(C)C.

What is the InChIKey of [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The InChIKey is IQYMRGIQFZZVCP-HAGBZLSFSA-N. The full InChI is InChI=1S/C47H53NO15/c1-25-31(62-43(57)36(53)35(28-16-10-7-11-17-28)48-41(55)29-18-12-8-13-19-29)23-47(59)40(63-42(56)30-20-14-9-15-21-30)38-45(6,32(51)22-33(52)46(38,58)24-60-26(2)49)39(54)37(61-27(3)50)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-53,58-59H,22-24H2,1-6H3,(H,48,55)/t31?,32-,33-,35?,36+,37+,38?,40?,45+,46-,47+/m0/s1.

What are the key properties of [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

[(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 871.93 g/mol, XLogP of 2.69, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,7S,8S,10R)-10-acetyloxy-4-(acetyloxymethyl)-13-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,5,7-tetrahydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 126503373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).