[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C44H55NO14 — CID 86345526

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 86345526) has the molecular formula C44H55NO14 and a molecular weight of 821.92 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 86345526
• Molecular Formula: C44H55NO14
• Molecular Weight: 821.92 g/mol
• Exact Mass: 821.36
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC)C(=C1C)C2(C)C)[C@@H](OC)C[C@H]1OC[C@@]31OC(C)=O
• InChI: InChI=1S/C44H55NO14/c1-9-20-55-40(51)45-32(26-16-12-10-13-17-26)33(47)39(50)57-28-22-44(52)37(58-38(49)27-18-14-11-15-19-27)35-42(6,36(48)34(54-8)31(24(28)2)41(44,4)5)29(53-7)21-30-43(35,23-56-30)59-25(3)46/h10-19,28-30,32-35,37,47,52H,9,20-23H2,1-8H3,(H,45,51)/t28-,29-,30+,32-,33+,34+,35?,37?,42+,43-,44+/m0/s1
• InChIKey: VVFSZJNUKUFZNW-KRBBOZDLSA-N
• XLogP: 4.18
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.92
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 86345526) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCOC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC)C(=C1C)C2(C)C)[C@@H](OC)C[C@H]1OC[C@@]31OC(C)=O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is VVFSZJNUKUFZNW-KRBBOZDLSA-N. The full InChI is InChI=1S/C44H55NO14/c1-9-20-55-40(51)45-32(26-16-12-10-13-17-26)33(47)39(50)57-28-22-44(52)37(58-38(49)27-18-14-11-15-19-27)35-42(6,36(48)34(54-8)31(24(28)2)41(44,4)5)29(53-7)21-30-43(35,23-56-30)59-25(3)46/h10-19,28-30,32-35,37,47,52H,9,20-23H2,1-8H3,(H,45,51)/t28-,29-,30+,32-,33+,34+,35?,37?,42+,43-,44+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 821.92 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-phenyl-3-(propoxycarbonylamino)propanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 86345526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).