[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C69H88N2O22S2 — CID 123352882

IUPAC[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3C(C)C(OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C69H88N2O22S2/c1-46-51(90-65(79)58(75)57(48-17-9-6-10-18-48)71-63(77)49-19-11-7-12-20-49)44-69(80)62(92-64(78)50-21-13-8-14-22-50)60-67(5,52(73)43-53-68(60,45-89-53)93-47(2)72)61(76)59(56(46)66(69,3)4)91-55(74)24-26-81-27-28-82-29-30-83-31-32-84-33-34-85-35-36-86-37-38-87-39-40-88-41-42-94-95-54-23-15-16-25-70-54/h6-23,25,46,51-53,57-58,60,62,73,75,80H,24,26-45H2,1-5H3,(H,71,77)/t46?,51?,52-,53?,57?,58+,60-,62-,67+,68-,69+/m0/s1
InChIKeyKAYPXIVHRYAMPT-MRDOJKSGSA-N
MW1361.59 g/mol
LogP6.28
Rot. Bonds39

About [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 123352882) has the molecular formula C69H88N2O22S2 and a molecular weight of 1361.59 g/mol. Its IUPAC name is [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
PubChem CID123352882
Molecular FormulaC69H88N2O22S2
Molecular Weight1361.59 g/mol
Exact Mass1360.53
IUPAC Name[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
SMILESCC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3C(C)C(OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C69H88N2O22S2/c1-46-51(90-65(79)58(75)57(48-17-9-6-10-18-48)71-63(77)49-19-11-7-12-20-49)44-69(80)62(92-64(78)50-21-13-8-14-22-50)60-67(5,52(73)43-53-68(60,45-89-53)93-47(2)72)61(76)59(56(46)66(69,3)4)91-55(74)24-26-81-27-28-82-29-30-83-31-32-84-33-34-85-35-36-86-37-38-87-39-40-88-41-42-94-95-54-23-15-16-25-70-54/h6-23,25,46,51-53,57-58,60,62,73,75,80H,24,26-45H2,1-5H3,(H,71,77)/t46?,51?,52-,53?,57?,58+,60-,62-,67+,68-,69+/m0/s1
InChIKeyKAYPXIVHRYAMPT-MRDOJKSGSA-N
XLogP6.28
TPSA308.02 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds39
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001361.59
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,9S,10S,12E)-4-acetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123159800
4-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[2-[3-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]propanoyloxy]ethyl] butanedioate
CID 42623330
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]acetyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 42623089
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[4-(pyridin-2-yldisulfanyl)butanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 58325958
[(1S,2S,4S,9R,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-2-yl] benzoate
CID 90907276
[(1S,2S,4S,9S,10S,15S)-12-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-4,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-4-methoxycarbonyloxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91190575
[(4S,10S)-4,12-diacetyloxy-15-[3-cyclopropyl-2-hydroxy-3-(prop-2-enoxycarbonylamino)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54475767
[(1S,2S,3R,4S,7R,9S,10S,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-cyclohexyl-3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 91136823
[(4S,10S)-4,12-diacetyloxy-15-[3-(cyclohexyloxycarbonylamino)-2-hydroxy-4-methylpentanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 54539318
[(1S,2S,3R,4S,7R,9S,10S,12E,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
CID 123199873
[(1S,2S,3R,4S,9S,12S,15S)-12-acetyl-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59920347
[(1S,2S,3R,4S,9S,12S)-12-acetyl-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59915185

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 123352882) is [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3C(C)C(OC(=O)[C@H](O)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
The InChIKey is KAYPXIVHRYAMPT-MRDOJKSGSA-N. The full InChI is InChI=1S/C69H88N2O22S2/c1-46-51(90-65(79)58(75)57(48-17-9-6-10-18-48)71-63(77)49-19-11-7-12-20-49)44-69(80)62(92-64(78)50-21-13-8-14-22-50)60-67(5,52(73)43-53-68(60,45-89-53)93-47(2)72)61(76)59(56(46)66(69,3)4)91-55(74)24-26-81-27-28-82-29-30-83-31-32-84-33-34-85-35-36-86-37-38-87-39-40-88-41-42-94-95-54-23-15-16-25-70-54/h6-23,25,46,51-53,57-58,60,62,73,75,80H,24,26-45H2,1-5H3,(H,71,77)/t46?,51?,52-,53?,57?,58+,60-,62-,67+,68-,69+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?
[(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 1361.59 g/mol, XLogP of 6.28, 39 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,9S,10S)-4-acetyloxy-15-[(2R)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-[3-[2-[2-[2-[2-[2-[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 123352882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).