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

C48H55NO14 — CID 59698402

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

[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 59698402) has the molecular formula C48H55NO14 and a molecular weight of 869.96 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• PubChem CID: 59698402
• Molecular Formula: C48H55NO14
• Molecular Weight: 869.96 g/mol
• Exact Mass: 869.36
• IUPAC Name: [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
• SMILES: CC[C@]1(OC(C)=O)[C@H](O)C[C@H](O)[C@@]2(C)C(=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]12)C3(C)C
• InChI: InChI=1S/C48H55NO14/c1-8-47(63-28(4)51)34(53)24-33(52)46(7)39(47)41(62-43(57)31-22-16-11-17-23-31)48(59)25-32(26(2)35(45(48,5)6)38(40(46)55)60-27(3)50)61-44(58)37(54)36(29-18-12-9-13-19-29)49-42(56)30-20-14-10-15-21-30/h9-23,32-34,36-39,41,52-54,59H,8,24-25H2,1-7H3,(H,49,56)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1
• InChIKey: LXUBWFUCSVUCIY-JBTWBBNCSA-N
• XLogP: 4.11
• TPSA: 232.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.96
LogP ≤ 5	4.11
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,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

The IUPAC name of [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 59698402) is [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-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,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?

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

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

The InChIKey is LXUBWFUCSVUCIY-JBTWBBNCSA-N. The full InChI is InChI=1S/C48H55NO14/c1-8-47(63-28(4)51)34(53)24-33(52)46(7)39(47)41(62-43(57)31-22-16-11-17-23-31)48(59)25-32(26(2)35(45(48,5)6)38(40(46)55)60-27(3)50)61-44(58)37(54)36(29-18-12-9-13-19-29)49-42(56)30-20-14-10-15-21-30/h9-23,32-34,36-39,41,52-54,59H,8,24-25H2,1-7H3,(H,49,56)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1.

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

[(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 869.96 g/mol, XLogP of 4.11, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,5R,7S,8S,10R,13S)-4,10-diacetyloxy-13-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-4-ethyl-1,5,7-trihydroxy-8,12,15,15-tetramethyl-9-oxo-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 59698402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).