[(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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

C46H59NO18S — CID 176534549

About [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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

[(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 176534549) has the molecular formula C46H59NO18S and a molecular weight of 946.03 g/mol. Its IUPAC name is [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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: [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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: 176534549
• Molecular Formula: C46H59NO18S
• Molecular Weight: 946.03 g/mol
• Exact Mass: 945.35
• IUPAC Name: [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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@@]12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(OC(=O)COCCOCCCSOOON)C(C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C
• InChI: InChI=1S/C46H59NO18S/c1-26(29-14-9-7-10-15-29)37(60-34(50)24-57-20-19-56-18-13-21-66-65-64-63-47)42(54)59-31-23-46(55)40(61-41(53)30-16-11-8-12-17-30)38-44(6,39(52)36(51)35(27(31)2)43(46,4)5)32(49)22-33-45(38,25-58-33)62-28(3)48/h7-12,14-17,26,31-33,36-38,40,49,51,55H,13,18-25,47H2,1-6H3/t26?,31?,32?,33?,36?,37?,38?,40?,44?,45-,46-/m0/s1
• InChIKey: MBAIEYWUCNLJRR-WLGCMMSNSA-N
• XLogP: 3.17
• TPSA: 264.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.03
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 176534549) is [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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@@]12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(OC(=O)COCCOCCCSOOON)C(C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)C12)C3(C)C.

What is the InChIKey of [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 MBAIEYWUCNLJRR-WLGCMMSNSA-N. The full InChI is InChI=1S/C46H59NO18S/c1-26(29-14-9-7-10-15-29)37(60-34(50)24-57-20-19-56-18-13-21-66-65-64-63-47)42(54)59-31-23-46(55)40(61-41(53)30-16-11-8-12-17-30)38-44(6,39(52)36(51)35(27(31)2)43(46,4)5)32(49)22-33-45(38,25-58-33)62-28(3)48/h7-12,14-17,26,31-33,36-38,40,49,51,55H,13,18-25,47H2,1-6H3/t26?,31?,32?,33?,36?,37?,38?,40?,44?,45-,46-/m0/s1.

What are the key properties of [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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?

[(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 946.03 g/mol, XLogP of 3.17, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-4-acetyloxy-15-[2-[2-[2-(3-aminooxyperoxysulfanylpropoxy)ethoxy]acetyl]oxy-3-phenylbutanoyl]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 176534549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).