4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C181H284O55 — CID 167665780

IUPAC4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(CO)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(COC3O[C@H]4O[C@@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)(COC3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C65H100O20.C60H94O19.C56H90O16/c1-33-13-17-45-37(5)49(70-53-62(45)41(33)21-25-57(9,74-53)78-82-62)66-29-61(30-67-50-38(6)46-18-14-34(2)42-22-26-58(10)75-54(71-50)63(42,46)83-79-58,31-68-51-39(7)47-19-15-35(3)43-23-27-59(11)76-55(72-51)64(43,47)84-80-59)32-69-52-40(8)48-20-16-36(4)44-24-28-60(12)77-56(73-52)65(44,48)85-81-60;1-34-10-13-43-37(4)46(68-51-58(43)40(34)18-24-54(7,71-51)74-77-58)21-27-64-30-57(33-67-50(63)17-16-49(61)62,31-65-28-22-47-38(5)44-14-11-35(2)41-19-25-55(8)72-52(69-47)59(41,44)78-75-55)32-66-29-23-48-39(6)45-15-12-36(3)42-20-26-56(9)73-53(70-48)60(42,45)79-76-56;1-32-10-13-41-35(4)44(61-47-54(41)38(32)16-22-50(7,64-47)67-70-54)19-25-58-29-53(28-57,30-59-26-20-45-36(5)42-14-11-33(2)39-17-23-51(8)65-48(62-45)55(39,42)71-68-51)31-60-27-21-46-37(6)43-15-12-34(3)40-18-24-52(9)66-49(63-46)56(40,43)72-69-52/h33-56H,13-32H2,1-12H3;34-48,51-53H,10-33H2,1-9H3,(H,61,62);32-49,57H,10-31H2,1-9H3/t33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49?,50?,51?,52?,53-,54-,55-,56+,57-,58-,59+,60-,61?,62-,63-,64-,65+;34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46?,47?,48?,51-,52-,53-,54+,55+,56+,57?,58-,59-,60-;32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44?,45?,46?,47-,48-,49-,50+,51+,52+,53?,54-,55-,56-/m111/s1
InChIKeySPTZAZUPWVAGQP-MBHXEMAOSA-N
MW3340.21 g/mol
LogP29.16
Rot. Bonds48

About 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 167665780) has the molecular formula C181H284O55 and a molecular weight of 3340.21 g/mol. Its IUPAC name is 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID167665780
Molecular FormulaC181H284O55
Molecular Weight3340.21 g/mol
Exact Mass3337.94
IUPAC Name4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(CO)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(COC3O[C@H]4O[C@@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)(COC3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C65H100O20.C60H94O19.C56H90O16/c1-33-13-17-45-37(5)49(70-53-62(45)41(33)21-25-57(9,74-53)78-82-62)66-29-61(30-67-50-38(6)46-18-14-34(2)42-22-26-58(10)75-54(71-50)63(42,46)83-79-58,31-68-51-39(7)47-19-15-35(3)43-23-27-59(11)76-55(72-51)64(43,47)84-80-59)32-69-52-40(8)48-20-16-36(4)44-24-28-60(12)77-56(73-52)65(44,48)85-81-60;1-34-10-13-43-37(4)46(68-51-58(43)40(34)18-24-54(7,71-51)74-77-58)21-27-64-30-57(33-67-50(63)17-16-49(61)62,31-65-28-22-47-38(5)44-14-11-35(2)41-19-25-55(8)72-52(69-47)59(41,44)78-75-55)32-66-29-23-48-39(6)45-15-12-36(3)42-20-26-56(9)73-53(70-48)60(42,45)79-76-56;1-32-10-13-41-35(4)44(61-47-54(41)38(32)16-22-50(7,64-47)67-70-54)19-25-58-29-53(28-57,30-59-26-20-45-36(5)42-14-11-33(2)39-17-23-51(8)65-48(62-45)55(39,42)71-68-51)31-60-27-21-46-37(6)43-15-12-34(3)40-18-24-52(9)66-49(63-46)56(40,43)72-69-52/h33-56H,13-32H2,1-12H3;34-48,51-53H,10-33H2,1-9H3,(H,61,62);32-49,57H,10-31H2,1-9H3/t33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49?,50?,51?,52?,53-,54-,55-,56+,57-,58-,59+,60-,61?,62-,63-,64-,65+;34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46?,47?,48?,51-,52-,53-,54+,55+,56+,57?,58-,59-,60-;32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44?,45?,46?,47-,48-,49-,50+,51+,52+,53?,54-,55-,56-/m111/s1
InChIKeySPTZAZUPWVAGQP-MBHXEMAOSA-N
XLogP29.16
TPSA545.33 Ų
H-Bond Donors2
H-Bond Acceptors54
Rotatable Bonds48
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003340.21
LogP ≤ 529.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1054

Analyze 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 167665780) is 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(CO)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(CCOCC(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)(COCCC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC(=O)CCC(=O)O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.C[C@@H]1CC[C@H]2[C@@H](C)C(OCC(COC3O[C@H]4O[C@@]5(C)CC[C@@H]6[C@@H](C)CC[C@H]([C@@H]3C)[C@]46OO5)(COC3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)COC3O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is SPTZAZUPWVAGQP-MBHXEMAOSA-N. The full InChI is InChI=1S/C65H100O20.C60H94O19.C56H90O16/c1-33-13-17-45-37(5)49(70-53-62(45)41(33)21-25-57(9,74-53)78-82-62)66-29-61(30-67-50-38(6)46-18-14-34(2)42-22-26-58(10)75-54(71-50)63(42,46)83-79-58,31-68-51-39(7)47-19-15-35(3)43-23-27-59(11)76-55(72-51)64(43,47)84-80-59)32-69-52-40(8)48-20-16-36(4)44-24-28-60(12)77-56(73-52)65(44,48)85-81-60;1-34-10-13-43-37(4)46(68-51-58(43)40(34)18-24-54(7,71-51)74-77-58)21-27-64-30-57(33-67-50(63)17-16-49(61)62,31-65-28-22-47-38(5)44-14-11-35(2)41-19-25-55(8)72-52(69-47)59(41,44)78-75-55)32-66-29-23-48-39(6)45-15-12-36(3)42-20-26-56(9)73-53(70-48)60(42,45)79-76-56;1-32-10-13-41-35(4)44(61-47-54(41)38(32)16-22-50(7,64-47)67-70-54)19-25-58-29-53(28-57,30-59-26-20-45-36(5)42-14-11-33(2)39-17-23-51(8)65-48(62-45)55(39,42)71-68-51)31-60-27-21-46-37(6)43-15-12-34(3)40-18-24-52(9)66-49(63-46)56(40,43)72-69-52/h33-56H,13-32H2,1-12H3;34-48,51-53H,10-33H2,1-9H3,(H,61,62);32-49,57H,10-31H2,1-9H3/t33-,34-,35-,36+,37-,38-,39-,40+,41+,42+,43+,44-,45+,46+,47+,48-,49?,50?,51?,52?,53-,54-,55-,56+,57-,58-,59+,60-,61?,62-,63-,64-,65+;34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46?,47?,48?,51-,52-,53-,54+,55+,56+,57?,58-,59-,60-;32-,33-,34-,35-,36-,37-,38+,39+,40+,41+,42+,43+,44?,45?,46?,47-,48-,49-,50+,51+,52+,53?,54-,55-,56-/m111/s1.
What are the key properties of 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 3340.21 g/mol, XLogP of 29.16, 48 rotatable bonds, 2 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propoxy]butanoic acid;3-[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxy]-2,2-bis[2-[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethoxymethyl]propan-1-ol;(1R,4R,5S,8R,9S,12S,13S)-1,5,9-trimethyl-10-[3-[[(1S,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-2,2-bis[[(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]propoxy]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 167665780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).