3,3',3'',3''',3'''',3''''',3'''''',3'''''''-{[(1R,3R,5S,6S,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R)-41,42 ,43,44,45,46,47,48,49,50,51,52,53,54,55,56-Hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2^3,6.2^8,11.2^13,16.2^18,21.2^23,26.2^28,31.2^33,36]hexapenta contane-5,10,15,20,25,30,35,40-octayl]octakis(methylenesulfanediyl)}octapropanoic acid (non-preferred name)

More details:

• Systematic name

  3,3',3'',3''',3'''',3''''',3'''''',3'''''''-{[(1R,3R,5S,6S,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36R,38S,40S,41S,42R,43S,44R,45S,46R,47S,48R,49S,50R,51S,52R,53S,54R)-41,42 ,43,44,45,46,47,48,49,50,51,52,53,54,55,56-Hexadecahydroxy-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~.2~33,36~]hexapenta contane-5,10,15,20,25,30,35,40-octayl]octakis(methylenesulfanediyl)}octapropanoic acid (non-preferred name)

• SMILES

  C(CSC[C@@]1([C@@]2([C@]([C@@]([C@@](O1)(O[C@]3([C@](O[C@@]([C@@]([C@@]3(O)[H])(O)[H])(O[C@]4([C@](O[C@@]([C@@]([C@@]4(O)[H])(O)[H])(O[C@]5([C@](O[C@@]([C@@]([C@@]5(O)[H])(O)[H])(O[C@]6([C@](O[C@@]([C@@]([C@@]6(O)[H])(O)[H])(O[C@]7([C@](O[C@@]([C@@]([C@@]7(O)[H])(O)[H])(O[C@]8([C@](O[C@@]([C@@]([C@@]8(O)[H])(O)[H])(O[C@]9([C@](O[C@](O2)([C@@]([C@@]9(O)[H])(O)[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(CSCCC(=O)O)[H])[H])[H])(O)[H])(O)[H])[H])[H])C(=O)O OC(=O)CCSC[C@H]1O[C@@H]2O[C@H]3[C@@H](CSCCC(O)=O)O[C@H](O[C@H]4[C@@H](CSCCC(O)=O)O[C@H](O[C@H]5[C@@H](CSCCC(O)=O)O[C@H](O[C@@H]6[C@@H](CSCCC(O)=O)O[C@@H](O[C@H]7[C@@H](CSCCC(O)=O)O[C@H](O[C@H]8[C@@H](CSCCC(O)=O)O[C@H](O[C@H]9[C@@H](CSCCC(O)=O)O[C@H](O[C@@H]1[C@@H](O)[C@H]2O)[C@H](O)[C@@H]9O)[C@H](O)[C@@H]8O)[C@H](O)[C@@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O

• Std. InChi

  InChI=1S/C72H112O48S8/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/t25-,26-,27-,28-,29-,30-,31-,32-,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-,66-,67-,68-,69-,70-,71-,72+/m1/s1

• Std. InChIKey

  WHRODDIHRRDWEW-ZEGCXZMCSA-N

• Cite this record

  CSID:73998590, http://www.chemspider.com/Chemical-Structure.73998590.html (accessed 03:00, Apr 28, 2024)