[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C41H49F2NO13S — CID 102094822

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 102094822) has the molecular formula C41H49F2NO13S and a molecular weight of 833.90 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 102094822
• Molecular Formula: C41H49F2NO13S
• Molecular Weight: 833.90 g/mol
• Exact Mass: 833.29
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C41H49F2NO13S/c1-20-23(54-34(50)41(42,43)30(24-15-12-16-58-24)44-35(51)57-36(3,4)5)18-40(52)32(55-33(49)22-13-10-9-11-14-22)29-38(8,31(48)28(47)27(20)37(40,6)7)25(46)17-26-39(29,19-53-26)56-21(2)45/h9-16,23,25-26,28-30,32,46-47,52H,17-19H2,1-8H3,(H,44,51)/t23-,25-,26+,28+,29-,30?,32-,38+,39-,40+/m0/s1
• InChIKey: DDUNUHCNKGAOIF-SGZQWRHVSA-N
• XLogP: 4.60
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.90
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 102094822) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c4cccs4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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 DDUNUHCNKGAOIF-SGZQWRHVSA-N. The full InChI is InChI=1S/C41H49F2NO13S/c1-20-23(54-34(50)41(42,43)30(24-15-12-16-58-24)44-35(51)57-36(3,4)5)18-40(52)32(55-33(49)22-13-10-9-11-14-22)29-38(8,31(48)28(47)27(20)37(40,6)7)25(46)17-26-39(29,19-53-26)56-21(2)45/h9-16,23,25-26,28-30,32,46-47,52H,17-19H2,1-8H3,(H,44,51)/t23-,25-,26+,28+,29-,30?,32-,38+,39-,40+/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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 833.90 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoyl]oxy-1,9,12-trihydroxy-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 102094822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).