[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C44H53NO11 — CID 71267414

About [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 71267414) has the molecular formula C44H53NO11 and a molecular weight of 771.90 g/mol. Its IUPAC name is [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 71267414
• Molecular Formula: C44H53NO11
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.36
• IUPAC Name: [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@H]2C3C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C44H53NO11/c1-23-31(54-38(48)24(2)34(26-15-11-9-12-16-26)45-40(50)56-41(4,5)6)21-44(51)37(55-39(49)27-17-13-10-14-18-27)33-29-22-52-30(29)19-28-20-43(28,33)36(47)35(53-25(3)46)32(23)42(44,7)8/h9-18,24,28-31,33-35,37,51H,19-22H2,1-8H3,(H,45,50)/t24-,28-,29-,30-,31+,33?,34-,35-,37?,43-,44-/m1/s1
• InChIKey: MRNYKEPFDLEXMP-FFDYQLDLSA-N
• XLogP: 6.06
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 71267414) is [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]23C[C@H]2C[C@H]2OC[C@H]2C3C(OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is MRNYKEPFDLEXMP-FFDYQLDLSA-N. The full InChI is InChI=1S/C44H53NO11/c1-23-31(54-38(48)24(2)34(26-15-11-9-12-16-26)45-40(50)56-41(4,5)6)21-44(51)37(55-39(49)27-17-13-10-14-18-27)33-29-22-52-30(29)19-28-20-43(28,33)36(47)35(53-25(3)46)32(23)42(44,7)8/h9-18,24,28-31,33-35,37,51H,19-22H2,1-8H3,(H,45,50)/t24-,28-,29-,30-,31+,33?,34-,35-,37?,43-,44-/m1/s1.

What are the key properties of [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 771.90 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 71267414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).