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

C42H51NO11 — CID 157308629

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

[(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (PubChem CID 157308629) has the molecular formula C42H51NO11 and a molecular weight of 745.87 g/mol. Its IUPAC name is [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
• PubChem CID: 157308629
• Molecular Formula: C42H51NO11
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.35
• IUPAC Name: [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(C)[C@]3(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(C)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C42H51NO11/c1-22-28(54-38(49)34(53-25(4)45)32(26-15-11-9-12-16-26)43-37(48)27-17-13-10-14-18-27)20-42(50)23(2)35-40(7)21-51-30(40)19-29(46)41(35,8)36(47)33(52-24(3)44)31(22)39(42,5)6/h9-18,23,28-30,32-35,46,50H,19-21H2,1-8H3,(H,43,48)/t23?,28-,29-,30+,32-,33+,34+,35?,40+,41+,42+/m0/s1
• InChIKey: PKMYUIWQEOVEJX-DHJKKOAMSA-N
• XLogP: 4.42
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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 [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?

The IUPAC name of [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (CID 157308629) is [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.

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

The canonical SMILES for [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(C)[C@]3(O)C[C@H](OC(=O)[C@H](OC(C)=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(C)CO[C@@H]1C[C@@H]2O.

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

The InChIKey is PKMYUIWQEOVEJX-DHJKKOAMSA-N. The full InChI is InChI=1S/C42H51NO11/c1-22-28(54-38(49)34(53-25(4)45)32(26-15-11-9-12-16-26)43-37(48)27-17-13-10-14-18-27)20-42(50)23(2)35-40(7)21-51-30(40)19-29(46)41(35,8)36(47)33(52-24(3)44)31(22)39(42,5)6/h9-18,23,28-30,32-35,46,50H,19-21H2,1-8H3,(H,43,48)/t23?,28-,29-,30+,32-,33+,34+,35?,40+,41+,42+/m0/s1.

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

[(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate has a molecular weight of 745.87 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-1,9-dihydroxy-2,4,10,14,17,17-hexamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 157308629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).