[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate

C40H51NO8 — CID 58332280

About [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate

[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate (PubChem CID 58332280) has the molecular formula C40H51NO8 and a molecular weight of 673.85 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate
• PubChem CID: 58332280
• Molecular Formula: C40H51NO8
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.36
• IUPAC Name: [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C[C@H]2OC[C@@]2(C)[C@H]2[C@H](C)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](Nc4ccccc4)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C
• InChI: InChI=1S/C40H51NO8/c1-22-28(49-36(45)33(43)32(26-15-11-9-12-16-26)41-27-17-13-10-14-18-27)20-40(46)24(3)34-38(7)21-47-29(38)19-30(48-25(4)42)39(34,8)35(44)23(2)31(22)37(40,5)6/h9-18,23-24,28-30,32-34,41,43,46H,19-21H2,1-8H3/t23-,24+,28+,29-,30+,32+,33-,34-,38-,39-,40-/m1/s1
• InChIKey: BHHOSICIKVNLEK-MXNQBZGNSA-N
• XLogP: 5.81
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
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 [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate?

The IUPAC name of [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate (CID 58332280) is [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate.

What is the SMILES notation for [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate?

The canonical SMILES for [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate is CC(=O)O[C@H]1C[C@H]2OC[C@@]2(C)[C@H]2[C@H](C)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](Nc4ccccc4)c4ccccc4)C(C)=C([C@@H](C)C(=O)[C@]12C)C3(C)C.

What is the InChIKey of [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate?

The InChIKey is BHHOSICIKVNLEK-MXNQBZGNSA-N. The full InChI is InChI=1S/C40H51NO8/c1-22-28(49-36(45)33(43)32(26-15-11-9-12-16-26)41-27-17-13-10-14-18-27)20-40(46)24(3)34-38(7)21-47-29(38)19-30(48-25(4)42)39(34,8)35(44)23(2)31(22)37(40,5)6/h9-18,23-24,28-30,32-34,41,43,46H,19-21H2,1-8H3/t23-,24+,28+,29-,30+,32+,33-,34-,38-,39-,40-/m1/s1.

What are the key properties of [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate?

[(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate has a molecular weight of 673.85 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3R,4R,7R,9S,10S,12R,15S)-9-acetyloxy-1-hydroxy-2,4,10,12,14,17,17-heptamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-3-anilino-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 58332280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).