[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate

C49H59N3O16 — CID 54746028

About [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate (PubChem CID 54746028) has the molecular formula C49H59N3O16 and a molecular weight of 946.02 g/mol. Its IUPAC name is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate
• PubChem CID: 54746028
• Molecular Formula: C49H59N3O16
• Molecular Weight: 946.02 g/mol
• Exact Mass: 945.39
• IUPAC Name: [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate
• SMILES: CCCN1CCN(C(=O)O[C@H]2C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c5ccco5)c5ccco5)C(C)=C2C4(C)C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]3O)CC1
• InChI: InChI=1S/C49H59N3O16/c1-7-17-51-18-20-52(21-19-51)45(60)66-38-35-27(2)32(65-44(59)37(55)36(30-15-11-22-62-30)50-42(57)31-16-12-23-63-31)25-49(61,46(35,4)5)41(67-43(58)29-13-9-8-10-14-29)39-47(6,40(38)56)33(54)24-34-48(39,26-64-34)68-28(3)53/h8-16,22-23,32-34,36-39,41,54-55,61H,7,17-21,24-26H2,1-6H3,(H,50,57)/t32-,33-,34+,36+,37+,38+,39?,41?,47+,48-,49+/m0/s1
• InChIKey: NVGOHCQDSQZLGE-ICQZIRFHSA-N
• XLogP: 3.52
• TPSA: 254.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.02
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate?

The IUPAC name of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate (CID 54746028) is [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate.

What is the SMILES notation for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate?

The canonical SMILES for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)O[C@H]2C(=O)[C@@]3(C)C(C(OC(=O)c4ccccc4)[C@]4(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c5ccco5)c5ccco5)C(C)=C2C4(C)C)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]3O)CC1.

What is the InChIKey of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate?

The InChIKey is NVGOHCQDSQZLGE-ICQZIRFHSA-N. The full InChI is InChI=1S/C49H59N3O16/c1-7-17-51-18-20-52(21-19-51)45(60)66-38-35-27(2)32(65-44(59)37(55)36(30-15-11-22-62-30)50-42(57)31-16-12-23-63-31)25-49(61,46(35,4)5)41(67-43(58)29-13-9-8-10-14-29)39-47(6,40(38)56)33(54)24-34-48(39,26-64-34)68-28(3)53/h8-16,22-23,32-34,36-39,41,54-55,61H,7,17-21,24-26H2,1-6H3,(H,50,57)/t32-,33-,34+,36+,37+,38+,39?,41?,47+,48-,49+/m0/s1.

What are the key properties of [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate?

[(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate has a molecular weight of 946.02 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-15-[(2R,3S)-3-(furan-2-carbonylamino)-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 54746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).