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

C193H240Cl3N5O56S5Si3 — CID 159015536

IUPAC4-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
SMILESCC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)O)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCCl)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCOC(=O)COCCOCCSSc1ccccn1)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.O=C(O)COCCOCCSSc1ccccn1.O=S(=O)(Cl)OCCl
InChIInChI=1S/C68H84N2O19S2Si.C57H70ClNO15Si.C56H69NO15Si.C11H15NO4S2.CH2Cl2O3S/c1-42-48(85-63(78)57(89-92(10,11)64(4,5)6)56(45-23-15-12-16-24-45)70-61(76)46-25-17-13-18-26-46)38-68(79)60(87-62(77)47-27-19-14-20-28-47)58-66(9,59(75)43(2)55(42)65(68,7)8)49(37-50-67(58,40-82-50)88-44(3)71)86-53(73)31-30-52(72)83-41-84-54(74)39-81-34-33-80-35-36-90-91-51-29-21-22-32-69-51;1-33-39(70-52(66)46(74-75(10,11)53(4,5)6)45(36-21-15-12-16-22-36)59-50(64)37-23-17-13-18-24-37)30-57(67)49(72-51(65)38-25-19-14-20-26-38)47-55(9,48(63)34(2)44(33)54(57,7)8)40(71-43(62)28-27-42(61)69-32-58)29-41-56(47,31-68-41)73-35(3)60;1-32-38(68-51(65)45(72-73(10,11)52(4,5)6)44(35-21-15-12-16-22-35)57-49(63)36-23-17-13-18-24-36)30-56(66)48(70-50(64)37-25-19-14-20-26-37)46-54(9,47(62)33(2)43(32)53(56,7)8)39(69-42(61)28-27-41(59)60)29-40-55(46,31-67-40)71-34(3)58;13-11(14)9-16-6-5-15-7-8-17-18-10-3-1-2-4-12-10;2-1-6-7(3,4)5/h12-29,32,43,48-50,56-58,60,79H,30-31,33-41H2,1-11H3,(H,70,76);12-26,34,39-41,45-47,49,67H,27-32H2,1-11H3,(H,59,64);12-26,33,38-40,44-46,48,66H,27-31H2,1-11H3,(H,57,63)(H,59,60);1-4H,5-9H2,(H,13,14);1H2/t43-,48+,49+,50?,56+,57-,58+,60+,66-,67+,68-;34-,39+,40+,41?,45+,46-,47+,49+,55-,56+,57-;33-,38+,39+,40?,44+,45-,46+,48+,54-,55+,56-;;/m111../s1
InChIKeyJTAQMXTVWQLNPJ-XWCAZDRWSA-N
MW3876.97 g/mol
LogP28.76
Rot. Bonds70

About 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

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 (PubChem CID 159015536) has the molecular formula C193H240Cl3N5O56S5Si3 and a molecular weight of 3876.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID159015536
Molecular FormulaC193H240Cl3N5O56S5Si3
Molecular Weight3876.97 g/mol
Exact Mass3872.31
IUPAC Name4-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
SMILESCC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)O)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCCl)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCOC(=O)COCCOCCSSc1ccccn1)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.O=C(O)COCCOCCSSc1ccccn1.O=S(=O)(Cl)OCCl
InChIInChI=1S/C68H84N2O19S2Si.C57H70ClNO15Si.C56H69NO15Si.C11H15NO4S2.CH2Cl2O3S/c1-42-48(85-63(78)57(89-92(10,11)64(4,5)6)56(45-23-15-12-16-24-45)70-61(76)46-25-17-13-18-26-46)38-68(79)60(87-62(77)47-27-19-14-20-28-47)58-66(9,59(75)43(2)55(42)65(68,7)8)49(37-50-67(58,40-82-50)88-44(3)71)86-53(73)31-30-52(72)83-41-84-54(74)39-81-34-33-80-35-36-90-91-51-29-21-22-32-69-51;1-33-39(70-52(66)46(74-75(10,11)53(4,5)6)45(36-21-15-12-16-22-36)59-50(64)37-23-17-13-18-24-37)30-57(67)49(72-51(65)38-25-19-14-20-26-38)47-55(9,48(63)34(2)44(33)54(57,7)8)40(71-43(62)28-27-42(61)69-32-58)29-41-56(47,31-68-41)73-35(3)60;1-32-38(68-51(65)45(72-73(10,11)52(4,5)6)44(35-21-15-12-16-22-35)57-49(63)36-23-17-13-18-24-36)30-56(66)48(70-50(64)37-25-19-14-20-26-37)46-54(9,47(62)33(2)43(32)53(56,7)8)39(69-42(61)28-27-41(59)60)29-40-55(46,31-67-40)71-34(3)58;13-11(14)9-16-6-5-15-7-8-17-18-10-3-1-2-4-12-10;2-1-6-7(3,4)5/h12-29,32,43,48-50,56-58,60,79H,30-31,33-41H2,1-11H3,(H,70,76);12-26,34,39-41,45-47,49,67H,27-32H2,1-11H3,(H,59,64);12-26,33,38-40,44-46,48,66H,27-31H2,1-11H3,(H,57,63)(H,59,60);1-4H,5-9H2,(H,13,14);1H2/t43-,48+,49+,50?,56+,57-,58+,60+,66-,67+,68-;34-,39+,40+,41?,45+,46-,47+,49+,55-,56+,57-;33-,38+,39+,40?,44+,45-,46+,48+,54-,55+,56-;;/m111../s1
InChIKeyJTAQMXTVWQLNPJ-XWCAZDRWSA-N
XLogP28.76
TPSA829.75 Ų
H-Bond Donors8
H-Bond Acceptors60
Rotatable Bonds70
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003876.97
LogP ≤ 528.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1060

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
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,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,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
[(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-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-(5-oxopentanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59927493
[(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,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,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11967592
[(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
[(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,3R,4S,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-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;4-O-[(2R,3S)-1-[[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl] 1-O-(chloromethyl) butanedioate;4-O-[(2R,3S)-1-[[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl] 1-O-[5-(dithiolan-3-yl)pentanoyloxymethyl] butanedioate;4-[(2R,3S)-1-[[(1S,2S,3R,4S,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9-dihydroxy-10,12,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-benzamido-1-oxo-3-phenylpropan-2-yl]oxy-4-oxobutanoic acid;chloro(chlorosulfonyloxy)methane;5-(dithiolan-3-yl)pentanoic acid;oxolane-2,5-dione
CID 159960698
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] 3,5-dichlorobenzoate
CID 10820115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)O)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCCl)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.CC(=O)O[C@@]12COC1C[C@H](OC(=O)CCC(=O)OCOC(=O)COCCOCCSSc1ccccn1)[C@@]1(C)C(=O)[C@H](C)C3=C(C)[C@@H](OC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C.O=C(O)COCCOCCSSc1ccccn1.O=S(=O)(Cl)OCCl.
What is the InChIKey of 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?
The InChIKey is JTAQMXTVWQLNPJ-XWCAZDRWSA-N. The full InChI is InChI=1S/C68H84N2O19S2Si.C57H70ClNO15Si.C56H69NO15Si.C11H15NO4S2.CH2Cl2O3S/c1-42-48(85-63(78)57(89-92(10,11)64(4,5)6)56(45-23-15-12-16-24-45)70-61(76)46-25-17-13-18-26-46)38-68(79)60(87-62(77)47-27-19-14-20-28-47)58-66(9,59(75)43(2)55(42)65(68,7)8)49(37-50-67(58,40-82-50)88-44(3)71)86-53(73)31-30-52(72)83-41-84-54(74)39-81-34-33-80-35-36-90-91-51-29-21-22-32-69-51;1-33-39(70-52(66)46(74-75(10,11)53(4,5)6)45(36-21-15-12-16-22-36)59-50(64)37-23-17-13-18-24-37)30-57(67)49(72-51(65)38-25-19-14-20-26-38)47-55(9,48(63)34(2)44(33)54(57,7)8)40(71-43(62)28-27-42(61)69-32-58)29-41-56(47,31-68-41)73-35(3)60;1-32-38(68-51(65)45(72-73(10,11)52(4,5)6)44(35-21-15-12-16-22-35)57-49(63)36-23-17-13-18-24-36)30-56(66)48(70-50(64)37-25-19-14-20-26-37)46-54(9,47(62)33(2)43(32)53(56,7)8)39(69-42(61)28-27-41(59)60)29-40-55(46,31-67-40)71-34(3)58;13-11(14)9-16-6-5-15-7-8-17-18-10-3-1-2-4-12-10;2-1-6-7(3,4)5/h12-29,32,43,48-50,56-58,60,79H,30-31,33-41H2,1-11H3,(H,70,76);12-26,34,39-41,45-47,49,67H,27-32H2,1-11H3,(H,59,64);12-26,33,38-40,44-46,48,66H,27-31H2,1-11H3,(H,57,63)(H,59,60);1-4H,5-9H2,(H,13,14);1H2/t43-,48+,49+,50?,56+,57-,58+,60+,66-,67+,68-;34-,39+,40+,41?,45+,46-,47+,49+,55-,56+,57-;33-,38+,39+,40?,44+,45-,46+,48+,54-,55+,56-;;/m111../s1.
What are the key properties of 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?
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 has a molecular weight of 3876.97 g/mol, XLogP of 28.76, 70 rotatable bonds, 8 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159015536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).