[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrrol-2-yl)propanoyl]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

C41H50F2N2O13 — CID 102094616

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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 102094616) has the molecular formula C41H50F2N2O13 and a molecular weight of 816.85 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-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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: 102094616
• Molecular Formula: C41H50F2N2O13
• Molecular Weight: 816.85 g/mol
• Exact Mass: 816.33
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrrol-2-yl)propanoyl]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)c4ccc[nH]4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
• InChI: InChI=1S/C41H50F2N2O13/c1-20-24(55-34(51)41(42,43)30(23-15-12-16-44-23)45-35(52)58-36(3,4)5)18-40(53)32(56-33(50)22-13-10-9-11-14-22)29-38(8,31(49)28(48)27(20)37(40,6)7)25(47)17-26-39(29,19-54-26)57-21(2)46/h9-16,24-26,28-30,32,44,47-48,53H,17-19H2,1-8H3,(H,45,52)/t24-,25-,26+,28+,29-,30?,32-,38+,39-,40+/m0/s1
• InChIKey: YFCXGXZGUJRMJV-SRBROCAFSA-N
• XLogP: 3.86
• TPSA: 220.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.85
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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 102094616) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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)c4ccc[nH]4)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-(1H-pyrrol-2-yl)propanoyl]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 YFCXGXZGUJRMJV-SRBROCAFSA-N. The full InChI is InChI=1S/C41H50F2N2O13/c1-20-24(55-34(51)41(42,43)30(23-15-12-16-44-23)45-35(52)58-36(3,4)5)18-40(53)32(56-33(50)22-13-10-9-11-14-22)29-38(8,31(49)28(48)27(20)37(40,6)7)25(47)17-26-39(29,19-54-26)57-21(2)46/h9-16,24-26,28-30,32,44,47-48,53H,17-19H2,1-8H3,(H,45,52)/t24-,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-(1H-pyrrol-2-yl)propanoyl]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-(1H-pyrrol-2-yl)propanoyl]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 816.85 g/mol, XLogP of 3.86, 8 rotatable bonds, 5 hydrogen bond donors, and 13 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-(1H-pyrrol-2-yl)propanoyl]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 102094616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).