[(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate

C41H51NO9 — CID 58619841

About [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate

[(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate (PubChem CID 58619841) has the molecular formula C41H51NO9 and a molecular weight of 701.86 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
• PubChem CID: 58619841
• Molecular Formula: C41H51NO9
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.36
• IUPAC Name: [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](C)CC3CC[C@@]3(O)[C@H]2[C@H](O)[C@]2(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C41H51NO9/c1-22-20-28-18-19-40(28,48)33-35(45)41(49)21-29(23(2)30(38(41,5)6)32(50-25(4)43)34(44)39(22,33)7)51-37(47)24(3)31(26-14-10-8-11-15-26)42-36(46)27-16-12-9-13-17-27/h8-17,22,24,28-29,31-33,35,45,48-49H,18-21H2,1-7H3,(H,42,46)/t22-,24+,28?,29-,31+,32+,33-,35-,39+,40-,41+/m0/s1
• InChIKey: KSTJMUAZKYVJAG-OBENINFZSA-N
• XLogP: 4.86
• TPSA: 159.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The IUPAC name of [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate (CID 58619841) is [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate.

What is the SMILES notation for [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The canonical SMILES for [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate is CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](C)CC3CC[C@@]3(O)[C@H]2[C@H](O)[C@]2(O)C[C@H](OC(=O)[C@H](C)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

The InChIKey is KSTJMUAZKYVJAG-OBENINFZSA-N. The full InChI is InChI=1S/C41H51NO9/c1-22-20-28-18-19-40(28,48)33-35(45)41(49)21-29(23(2)30(38(41,5)6)32(50-25(4)43)34(44)39(22,33)7)51-37(47)24(3)31(26-14-10-8-11-15-26)42-36(46)27-16-12-9-13-17-27/h8-17,22,24,28-29,31-33,35,45,48-49H,18-21H2,1-7H3,(H,42,46)/t22-,24+,28?,29-,31+,32+,33-,35-,39+,40-,41+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate?

[(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate has a molecular weight of 701.86 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,9S,10R,12R,15S)-12-acetyloxy-1,2,4-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-15-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] (2R,3R)-3-benzamido-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 58619841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).