[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C39H47NO11 — CID 89458431

About [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 89458431) has the molecular formula C39H47NO11 and a molecular weight of 705.80 g/mol. Its IUPAC name is [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 89458431
• Molecular Formula: C39H47NO11
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.31
• IUPAC Name: [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@]4(C)COC4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
• InChI: InChI=1S/C39H47NO11/c1-20-24(50-35(47)30(44)28(40-21(2)41)22-13-9-7-10-14-22)18-39(48)33(51-34(46)23-15-11-8-12-16-23)31-37(5)19-49-26(37)17-25(42)38(31,6)32(45)29(43)27(20)36(39,3)4/h7-16,24-26,28-31,33,42-44,48H,17-19H2,1-6H3,(H,40,41)/t24-,25-,26?,28-,29+,30+,31?,33?,37+,38+,39+/m0/s1
• InChIKey: YWEUCJLGPXATRD-UMUYZXGMSA-N
• XLogP: 2.58
• TPSA: 188.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 89458431) is [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@]4(C)COC4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C.

What is the InChIKey of [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is YWEUCJLGPXATRD-UMUYZXGMSA-N. The full InChI is InChI=1S/C39H47NO11/c1-20-24(50-35(47)30(44)28(40-21(2)41)22-13-9-7-10-14-22)18-39(48)33(51-34(46)23-15-11-8-12-16-23)31-37(5)19-49-26(37)17-25(42)38(31,6)32(45)29(43)27(20)36(39,3)4/h7-16,24-26,28-31,33,42-44,48H,17-19H2,1-6H3,(H,40,41)/t24-,25-,26?,28-,29+,30+,31?,33?,37+,38+,39+/m0/s1.

What are the key properties of [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 705.80 g/mol, XLogP of 2.58, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,9S,10S,12R,15S)-15-[(2R,3S)-3-acetamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-4,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 89458431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).