[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate

C47H51NO15 — CID 45270298

About [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate

[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate (PubChem CID 45270298) has the molecular formula C47H51NO15 and a molecular weight of 869.92 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate
• PubChem CID: 45270298
• Molecular Formula: C47H51NO15
• Molecular Weight: 869.92 g/mol
• Exact Mass: 869.33
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(=O)N3CC3)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C47H51NO15/c1-25-32(61-42(55)36(52)29(31-17-12-20-58-31)21-30(50)27-13-8-6-9-14-27)23-47(57)40(62-41(54)28-15-10-7-11-16-28)38-45(5,39(53)37(60-26(2)49)35(25)44(47,3)4)33(51)22-34-46(38,24-59-34)63-43(56)48-18-19-48/h6-17,20,29,32-34,36-38,40,51-52,57H,18-19,21-24H2,1-5H3/t29-,32+,33+,34-,36+,37-,38?,40?,45-,46+,47-/m1/s1
• InChIKey: DDSCHXYASFNOIZ-FQWLPPODSA-N
• XLogP: 4.10
• TPSA: 225.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate (CID 45270298) is [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate is CC(=O)O[C@H]1C(=O)[C@@]2(C)C(C(OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@@H](O)[C@H](CC(=O)c4ccccc4)c4ccco4)C(C)=C1C3(C)C)[C@]1(OC(=O)N3CC3)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

The InChIKey is DDSCHXYASFNOIZ-FQWLPPODSA-N. The full InChI is InChI=1S/C47H51NO15/c1-25-32(61-42(55)36(52)29(31-17-12-20-58-31)21-30(50)27-13-8-6-9-14-27)23-47(57)40(62-41(54)28-15-10-7-11-16-28)38-45(5,39(53)37(60-26(2)49)35(25)44(47,3)4)33(51)22-34-46(38,24-59-34)63-43(56)48-18-19-48/h6-17,20,29,32-34,36-38,40,51-52,57H,18-19,21-24H2,1-5H3/t29-,32+,33+,34-,36+,37-,38?,40?,45-,46+,47-/m1/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate has a molecular weight of 869.92 g/mol, XLogP of 4.10, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-12-acetyloxy-2-benzoyloxy-15-[(2S,3S)-3-(furan-2-yl)-2-hydroxy-5-oxo-5-phenylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] aziridine-1-carboxylate is sourced from PubChem (CID 45270298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).