[(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

C75H102N2O22S2Si — CID 123159800

IUPAC[(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
SMILESCC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)/C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3/C(C)C(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C75H102N2O22S2Si/c1-51-56(95-70(84)64(99-102(9,10)71(3,4)5)62(53-22-14-11-15-23-53)77-68(82)54-24-16-12-17-25-54)49-75(85)67(97-69(83)55-26-18-13-19-27-55)65-73(8,57(79)48-58-74(65,50-94-58)98-52(2)78)66(81)63(61(51)72(75,6)7)96-60(80)29-31-86-32-33-87-34-35-88-36-37-89-38-39-90-40-41-91-42-43-92-44-45-93-46-47-100-101-59-28-20-21-30-76-59/h11-28,30,51,56-58,62,64-65,67,79,85H,29,31-50H2,1-10H3,(H,77,82)/b63-61+/t51?,56?,57-,58?,62?,64+,65-,67-,73+,74-,75+/m0/s1
InChIKeyNUYBDLZYRJHMPB-CNELDVLXSA-N
MW1475.85 g/mol
LogP9.31
Rot. Bonds41

About [(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

[(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 (PubChem CID 123159800) has the molecular formula C75H102N2O22S2Si and a molecular weight of 1475.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123159800
Molecular FormulaC75H102N2O22S2Si
Molecular Weight1475.85 g/mol
Exact Mass1474.61
IUPAC Name[(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
SMILESCC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)/C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3/C(C)C(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C
InChIInChI=1S/C75H102N2O22S2Si/c1-51-56(95-70(84)64(99-102(9,10)71(3,4)5)62(53-22-14-11-15-23-53)77-68(82)54-24-16-12-17-25-54)49-75(85)67(97-69(83)55-26-18-13-19-27-55)65-73(8,57(79)48-58-74(65,50-94-58)98-52(2)78)66(81)63(61(51)72(75,6)7)96-60(80)29-31-86-32-33-87-34-35-88-36-37-89-38-39-90-40-41-91-42-43-92-44-45-93-46-47-100-101-59-28-20-21-30-76-59/h11-28,30,51,56-58,62,64-65,67,79,85H,29,31-50H2,1-10H3,(H,77,82)/b63-61+/t51?,56?,57-,58?,62?,64+,65-,67-,73+,74-,75+/m0/s1
InChIKeyNUYBDLZYRJHMPB-CNELDVLXSA-N
XLogP9.31
TPSA297.02 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds41
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.85
LogP ≤ 59.31
H-Bond Donors ≤ 53
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
4-O-[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-(chloromethyl) butanedioate;4-[[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl]oxy]-4-oxobutanoic acid;4-O-[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-2-benzoyloxy-1-hydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] 1-O-[[2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]acetyl]oxymethyl] butanedioate;chloro(chlorosulfonyloxy)methane;2-[2-[2-(pyridin-2-yldisulfanyl)ethoxy]ethoxy]acetic acid
CID 159015536
[(1S,2S,3R,4S,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158936526
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 163679640
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 167423981
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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 14060314
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)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-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;[(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-15-[(2R)-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 158247700
[(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,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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@]12COC1C[C@H](O)[C@@]1(C)C(=O)/C(OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSc3ccccn3)=C3/C(C)C(OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)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,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?
The InChIKey is NUYBDLZYRJHMPB-CNELDVLXSA-N. The full InChI is InChI=1S/C75H102N2O22S2Si/c1-51-56(95-70(84)64(99-102(9,10)71(3,4)5)62(53-22-14-11-15-23-53)77-68(82)54-24-16-12-17-25-54)49-75(85)67(97-69(83)55-26-18-13-19-27-55)65-73(8,57(79)48-58-74(65,50-94-58)98-52(2)78)66(81)63(61(51)72(75,6)7)96-60(80)29-31-86-32-33-87-34-35-88-36-37-89-38-39-90-40-41-91-42-43-92-44-45-93-46-47-100-101-59-28-20-21-30-76-59/h11-28,30,51,56-58,62,64-65,67,79,85H,29,31-50H2,1-10H3,(H,77,82)/b63-61+/t51?,56?,57-,58?,62?,64+,65-,67-,73+,74-,75+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1475.85 g/mol, XLogP of 9.31, 41 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 123159800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).