2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

C172H289I2NO34S2Si6 — CID 161491777

IUPAC2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3C.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CC[C@H](CC=O)O[C@H]12
InChIInChI=1S/C66H115IO12SSi3.C40H59NO10.C35H54O6S.C31H61IO6Si3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9;1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3;1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3;19,22,24-39,43H,2-3,5-18,41H2,1,4H3;8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;18,20-28H,16-17,19H2,1-15H3/b35-34+;;;20-18+/t42-,43-,46+,47+,48+,49-,51?,52?,53+,54+,55-,56-,57?,58-,59+,60+,61+,62-,63?;19-,22-,24+,25+,26-,27+,28-,29?,30+,31-,32-,33?,34-,35+,36?,37+,38-,39+,40+;23-,24-,27-,28+,29+,31-,32?,33-,34-,35?;22-,23+,24+,25+,26+,27+,28-/m1111/s1
InChIKeyWFRYPVQWMXFCEA-NFJQRLSXSA-N
MW3401.63 g/mol
LogP35.47
Rot. Bonds52

About 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol

2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (PubChem CID 161491777) has the molecular formula C172H289I2NO34S2Si6 and a molecular weight of 3401.63 g/mol. Its IUPAC name is 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
PubChem CID161491777
Molecular FormulaC172H289I2NO34S2Si6
Molecular Weight3401.63 g/mol
Exact Mass3398.71
IUPAC Name2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3C.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CC[C@H](CC=O)O[C@H]12
InChIInChI=1S/C66H115IO12SSi3.C40H59NO10.C35H54O6S.C31H61IO6Si3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9;1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3;1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3;19,22,24-39,43H,2-3,5-18,41H2,1,4H3;8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;18,20-28H,16-17,19H2,1-15H3/b35-34+;;;20-18+/t42-,43-,46+,47+,48+,49-,51?,52?,53+,54+,55-,56-,57?,58-,59+,60+,61+,62-,63?;19-,22-,24+,25+,26-,27+,28-,29?,30+,31-,32-,33?,34-,35+,36?,37+,38-,39+,40+;23-,24-,27-,28+,29+,31-,32?,33-,34-,35?;22-,23+,24+,25+,26+,27+,28-/m1111/s1
InChIKeyWFRYPVQWMXFCEA-NFJQRLSXSA-N
XLogP35.47
TPSA430.88 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds52
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003401.63
LogP ≤ 535.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Analyze 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol with MolForge

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What is the IUPAC name of 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The IUPAC name of 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol (CID 161491777) is 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol.
What is the SMILES notation for 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The canonical SMILES for 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3C(C[C@H]4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3C.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2C(C(O)C[C@H]2CC[C@@H]3O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O2)S(=O)(=O)c2ccccc2)O1.C=C1C[C@H](CCCO)OC1CC[C@H]1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[C@H]2CC[C@H](CC=O)O[C@H]12.
What is the InChIKey of 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
The InChIKey is WFRYPVQWMXFCEA-NFJQRLSXSA-N. The full InChI is InChI=1S/C66H115IO12SSi3.C40H59NO10.C35H54O6S.C31H61IO6Si3/c1-22-42(2)37-55-46(6)58(57(75-55)41-56-45(5)43(3)38-48(73-56)30-32-52-44(4)39-47(72-52)27-26-36-68)63(80(70,71)50-28-24-23-25-29-50)51(69)40-49-31-33-53-59(74-49)61(78-82(18,19)65(10,11)12)62(79-83(20,21)66(13,14)15)60(76-53)54(34-35-67)77-81(16,17)64(7,8)9;1-19-11-25-5-7-29-20(2)12-27(44-29)9-10-40-17-34-36(50-40)37-38(49-34)39(51-40)35-30(48-37)8-6-26(46-35)13-23(42)14-28-22(4)31(15-24(43)18-41)47-33(28)16-32(45-25)21(19)3;1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36;1-29(2,3)39(10,11)36-24(18-20-32)26-28(38-41(14,15)31(7,8)9)27(37-40(12,13)30(4,5)6)25-23(35-26)17-16-22(34-25)19-21-33/h23-25,28-29,34-35,42-43,46-49,51-63,68-69H,4-5,22,26-27,30-33,36-41H2,1-3,6-21H3;19,22,24-39,43H,2-3,5-18,41H2,1,4H3;8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3;18,20-28H,16-17,19H2,1-15H3/b35-34+;;;20-18+/t42-,43-,46+,47+,48+,49-,51?,52?,53+,54+,55-,56-,57?,58-,59+,60+,61+,62-,63?;19-,22-,24+,25+,26-,27+,28-,29?,30+,31-,32-,33?,34-,35+,36?,37+,38-,39+,40+;23-,24-,27-,28+,29+,31-,32?,33-,34-,35?;22-,23+,24+,25+,26+,27+,28-/m1111/s1.
What are the key properties of 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol?
2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol has a molecular weight of 3401.63 g/mol, XLogP of 35.47, 52 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S,3R,4S,4aS,6R,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-1-(benzenesulfonyl)-1-[(3R,4R,5R)-2-[[(2R,4R,6S)-6-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-ol;(1S,3S,6S,12S,14R,16R,20R,21R,22R,26R,29S,31R,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one;3-[(2S)-5-[2-[(2S,4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 161491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).