[(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate

C44H55NO13 — CID 129292332

About [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate

[(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate (PubChem CID 129292332) has the molecular formula C44H55NO13 and a molecular weight of 805.92 g/mol. Its IUPAC name is [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate
• PubChem CID: 129292332
• Molecular Formula: C44H55NO13
• Molecular Weight: 805.92 g/mol
• Exact Mass: 805.37
• IUPAC Name: [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C[C@H]21)C3(C)C
• InChI: InChI=1S/C44H55NO13/c1-24-29(55-34(48)19-28(26-15-11-9-12-16-26)45-39(52)58-40(3,4)5)22-44(53)33(56-38(51)27-17-13-10-14-18-27)20-30-42(8,37(50)36(49)35(24)41(44,6)7)31(47)21-32-43(30,23-54-32)57-25(2)46/h9-18,28-33,36,47,49,53H,19-23H2,1-8H3,(H,45,52)/t28-,29+,30+,31+,32-,33+,36-,42+,43-,44-/m1/s1
• InChIKey: GMEBXXLPFOODDL-HHMVWVQKSA-N
• XLogP: 4.68
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.92
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate (CID 129292332) is [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate?

The InChIKey is GMEBXXLPFOODDL-HHMVWVQKSA-N. The full InChI is InChI=1S/C44H55NO13/c1-24-29(55-34(48)19-28(26-15-11-9-12-16-26)45-39(52)58-40(3,4)5)22-44(53)33(56-38(51)27-17-13-10-14-18-27)20-30-42(8,37(50)36(49)35(24)41(44,6)7)31(47)21-32-43(30,23-54-32)57-25(2)46/h9-18,28-33,36,47,49,53H,19-23H2,1-8H3,(H,45,52)/t28-,29+,30+,31+,32-,33+,36-,42+,43-,44-/m1/s1.

What are the key properties of [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate?

[(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate has a molecular weight of 805.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,8R,10S,11S,13R,16S)-5-acetyloxy-1,10,13-trihydroxy-11,15,18,18-tetramethyl-16-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-7-oxatetracyclo[12.3.1.04,11.05,8]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 129292332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).