[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 140577252

IUPAC[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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
SMILESCC(=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@H](OC(=O)COCCOCCCSOOON)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=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
InChIKeyMBAIEYWUCNLJRR-NQUDZGTESA-N
MW946.03 g/mol
LogP3.17
Rot. Bonds20

About [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 140577252) has the molecular formula C46H59NO18S and a molecular weight of 946.03 g/mol. Its IUPAC name is [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 CID140577252
Molecular FormulaC46H59NO18S
Molecular Weight946.03 g/mol
Exact Mass945.35
IUPAC Name[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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
SMILESCC(=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@H](OC(=O)COCCOCCCSOOON)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C
InChIInChI=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
InChIKeyMBAIEYWUCNLJRR-NQUDZGTESA-N
XLogP3.17
TPSA264.36 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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'}

Analyze [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 with MolForge

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Related Compounds

[(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
[(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(2R,3S)-3-phenyl-2-[2-(phenylmethoxycarbonylamino)acetyl]oxybutanoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159075019
[(10S)-4-acetyloxy-15-[3-(dimethylamino)-2-methoxybutanoyl]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 54365276
[(1S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-phenylbutanoyl]oxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118423933
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-15-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetyl]oxypropanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 118970755
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-2-[2-[(2S)-2-aminopropanoyl]oxyacetyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]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 11804160
4-[(2S,3R)-1-[[(1R,2R,3S,9R,10R,12S,15R)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-3-phenylpentan-2-yl]oxy-4-oxobutanoic acid
CID 160908690
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(tert-butylcarbamoyloxy)-2-hydroxy-3-phenylpropanoyl]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 10056185
[(1S,4S,7R,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]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 11970038
[(1S,2S,3R,4S,7R,10S,12R,15S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]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 6325031
[(1S,2R,3S,4R,7R,9S,10R,12R,15R)-4-acetyloxy-15-[(2R,3R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]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 124937983
[(1R,2S,3R,4R,7R,9R,10R,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]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 161021746

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 140577252) is [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](OC(=O)COCCOCCCSOOON)[C@@H](C)c4ccccc4)C[C@](O)(C(OC(=O)c4ccccc4)[C@H]21)C3(C)C.
What is the InChIKey of [(1R,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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-NQUDZGTESA-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-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 140577252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).