dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)

C344H181F3N6O26P4Pd — CID 157237472

IUPACdooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C(C)C)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C82H2.C81H4.C35H33FN2O8.C32H29FN2O8.C26H21FN2O2.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-13-44-34(43)32-30(40)29(39)31(41)35(45-32)46-33(42)20-7-5-19(6-8-20)27-25-14-21-16-37-17-22(21)15-26(25)38(28(27)18(2)3)24-11-9-23(36)10-12-24;1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40;1-15(2)25-24(16-3-5-17(6-4-16)26(30)31)22-11-18-13-28-14-19(18)12-23(22)29(25)21-9-7-20(27)8-10-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1-2H;1H,2H3;4-12,14-15,17-18,29-32,35,39-41H,1,13,16H2,2-3H3;3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40);3-12,14-15H,13H2,1-2H3,(H,30,31);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;;29-,30-,31+,32-,35?;26-,27-,28+,29-,32?;;;;;;4-,5-,6+,7-,8?;;;;/m..00.....0..../s1
InChIKeyAUURHUWKQIUCHI-PYMNLFKKSA-N
MW5101.56 g/mol
LogP28.83
Rot. Bonds33

About dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)

dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) (PubChem CID 157237472) has the molecular formula C344H181F3N6O26P4Pd and a molecular weight of 5101.56 g/mol. Its IUPAC name is dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane).

Molecular Properties

Compound Namedooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
PubChem CID157237472
Molecular FormulaC344H181F3N6O26P4Pd
Molecular Weight5101.56 g/mol
Exact Mass5097.10
IUPAC Namedooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
SMILESC.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C(C)C)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C82H2.C81H4.C35H33FN2O8.C32H29FN2O8.C26H21FN2O2.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-13-44-34(43)32-30(40)29(39)31(41)35(45-32)46-33(42)20-7-5-19(6-8-20)27-25-14-21-16-37-17-22(21)15-26(25)38(28(27)18(2)3)24-11-9-23(36)10-12-24;1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40;1-15(2)25-24(16-3-5-17(6-4-16)26(30)31)22-11-18-13-28-14-19(18)12-23(22)29(25)21-9-7-20(27)8-10-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1-2H;1H,2H3;4-12,14-15,17-18,29-32,35,39-41H,1,13,16H2,2-3H3;3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40);3-12,14-15H,13H2,1-2H3,(H,30,31);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;;29-,30-,31+,32-,35?;26-,27-,28+,29-,32?;;;;;;4-,5-,6+,7-,8?;;;;/m..00.....0..../s1
InChIKeyAUURHUWKQIUCHI-PYMNLFKKSA-N
XLogP28.83
TPSA470.89 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds33
Heavy Atoms384
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005101.56
LogP ≤ 528.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

Analyze dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157237474
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157677007
prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 157237475
prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 158295628
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzenesulfonic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 157677005
4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane;nonapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57-nonacosayne;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)
CID 158295627
3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoic acid;(2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;methane;octapentacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157-nonaheptacontayne;palladium;prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;sulfanylidenephosphane;tetrakis(triphenylphosphane)
CID 158439983
(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;6-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]-1H-indole-4-carboxylic acid;2-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]pyridine-4-carboxylic acid
CID 161317286

Frequently Asked Questions

What is the IUPAC name of dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The IUPAC name of dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) (CID 157237472) is dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane).
What is the SMILES notation for dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The canonical SMILES for dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) is C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C1CCOCC1.C=CCOC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O.C=CCOC(=O)[C@H]1OC(OC(=O)c2ccc(-c3c(C(C)C)n(-c4ccc(F)cc4)c4cc5c(cc34)CN=C5)cc2)[C@H](O)[C@@H](O)[C@@H]1O.CC(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.CC(C)c1c(-c2ccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)c2cc3c(cc2n1-c1ccc(F)cc1)C=NC3.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
The InChIKey is AUURHUWKQIUCHI-PYMNLFKKSA-N. The full InChI is InChI=1S/C82H2.C81H4.C35H33FN2O8.C32H29FN2O8.C26H21FN2O2.4C18H15P.C9H14O7.C5H10O.2CH4.Pd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-13-44-34(43)32-30(40)29(39)31(41)35(45-32)46-33(42)20-7-5-19(6-8-20)27-25-14-21-16-37-17-22(21)15-26(25)38(28(27)18(2)3)24-11-9-23(36)10-12-24;1-15(2)25-24(22-11-18-13-34-14-19(18)12-23(22)35(25)21-9-7-20(33)8-10-21)16-3-5-17(6-4-16)31(41)43-32-28(38)26(36)27(37)29(42-32)30(39)40;1-15(2)25-24(16-3-5-17(6-4-16)26(30)31)22-11-18-13-28-14-19(18)12-23(22)29(25)21-9-7-20(27)8-10-21;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-15-9(14)7-5(11)4(10)6(12)8(13)16-7;1-2-4-6-5-3-1;;;/h1-2H;1H,2H3;4-12,14-15,17-18,29-32,35,39-41H,1,13,16H2,2-3H3;3-12,14-15,26-29,32,36-38H,13H2,1-2H3,(H,39,40);3-12,14-15H,13H2,1-2H3,(H,30,31);4*1-15H;2,4-8,10-13H,1,3H2;1-5H2;2*1H4;/t;;29-,30-,31+,32-,35?;26-,27-,28+,29-,32?;;;;;;4-,5-,6+,7-,8?;;;;/m..00.....0..../s1.
What are the key properties of dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane)?
dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) has a molecular weight of 5101.56 g/mol, XLogP of 28.83, 33 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dooctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81-hentetracontayne;4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;(2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;henoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontayne;methane;oxane;palladium;prop-2-enyl (2S,3S,4S,5R)-6-[4-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;prop-2-enyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;tetrakis(triphenylphosphane) is sourced from PubChem (CID 157237472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).