[(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C43H51NO12 — CID 143740341

About [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 143740341) has the molecular formula C43H51NO12 and a molecular weight of 773.88 g/mol. Its IUPAC name is [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 143740341
• Molecular Formula: C43H51NO12
• Molecular Weight: 773.88 g/mol
• Exact Mass: 773.34
• IUPAC Name: [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C43H51NO12/c1-24-29(53-31(46)21-28(26-15-11-9-12-16-26)44-38(50)56-39(3,4)5)22-43(51)36(54-37(49)27-17-13-10-14-18-27)34-41(8,35(48)33(47)32(24)40(43,6)7)20-19-30-42(34,23-52-30)55-25(2)45/h9-18,28-30,34,36,51H,19-23H2,1-8H3,(H,44,50)/t28-,29+,30-,34?,36?,41-,42+,43-/m1/s1
• InChIKey: NACXGIHHQSZPPQ-GUBFSPLYSA-N
• XLogP: 5.53
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.88
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 143740341) is [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-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,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1CC[C@@]1(C)C(=O)C(=O)C3=C(C)[C@@H](OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is NACXGIHHQSZPPQ-GUBFSPLYSA-N. The full InChI is InChI=1S/C43H51NO12/c1-24-29(53-31(46)21-28(26-15-11-9-12-16-26)44-38(50)56-39(3,4)5)22-43(51)36(54-37(49)27-17-13-10-14-18-27)34-41(8,35(48)33(47)32(24)40(43,6)7)20-19-30-42(34,23-52-30)55-25(2)45/h9-18,28-30,34,36,51H,19-23H2,1-8H3,(H,44,50)/t28-,29+,30-,34?,36?,41-,42+,43-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 773.88 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,10R,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-15-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 143740341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).