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

C47H53NO14 — CID 42621156

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

[(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 42621156) has the molecular formula C47H53NO14 and a molecular weight of 855.93 g/mol. Its IUPAC name is [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• PubChem CID: 42621156
• Molecular Formula: C47H53NO14
• Molecular Weight: 855.93 g/mol
• Exact Mass: 855.35
• IUPAC Name: [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H]2O
• InChI: InChI=1S/C47H53NO14/c1-25-31(61-43(56)36(52)35(28-17-11-8-12-18-28)48-41(54)29-19-13-9-14-20-29)24-47(58)40(62-42(55)30-21-15-10-16-22-30)38-45(6,32(51)23-33(46(38,7)57)59-26(2)49)39(53)37(60-27(3)50)34(25)44(47,4)5/h8-22,31-33,35-38,40,51-52,57-58H,23-24H2,1-7H3,(H,48,54)/t31-,32-,33-,35-,36+,37+,38?,40?,45+,46-,47+/m0/s1
• InChIKey: RQEUWXUTSPNLCR-BNCJFWJESA-N
• XLogP: 3.72
• TPSA: 232.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.93
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
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,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The IUPAC name of [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 42621156) is [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

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

The canonical SMILES for [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H]2O.

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

The InChIKey is RQEUWXUTSPNLCR-BNCJFWJESA-N. The full InChI is InChI=1S/C47H53NO14/c1-25-31(61-43(56)36(52)35(28-17-11-8-12-18-28)48-41(54)29-19-13-9-14-20-29)24-47(58)40(62-42(55)30-21-15-10-16-22-30)38-45(6,32(51)23-33(46(38,7)57)59-26(2)49)39(53)37(60-27(3)50)34(25)44(47,4)5/h8-22,31-33,35-38,40,51-52,57-58H,23-24H2,1-7H3,(H,48,54)/t31-,32-,33-,35-,36+,37+,38?,40?,45+,46-,47+/m0/s1.

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

[(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 855.93 g/mol, XLogP of 3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,5S,7S,8S,10R,13S)-5,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,4,7-trihydroxy-4,8,12,15,15-pentamethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 42621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).