3,3',3'',3''',3'''',3''''',3'''''',3'''''''-{[(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49R,50R,51R,52R,53R,54R,55R,56 R)-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]h exapentacontane-5,10,15,20,25,30,35,40-octayl]octakis(methylenesulfanediyl)}octapropanoic acid

More details:

• Systematic name

  3,3',3'',3''',3'''',3''''',3'''''',3'''''''-{[(1S,3S,5R,6S,8S,10R,11S,13S,15R,16S,18S,20S,21S,23S,25S,26S,28S,30S,31S,33S,35S,36S,38S,40S,41R,42R,43R,44R,45R,46R,47R,48S,49R,50R,51R,52R,53R,54R,55R,56 R)-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~]h exapentacontane-5,10,15,20,25,30,35,40-octayl]octakis(methylenesulfanediyl)}octapropanoic acid

• SMILES

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

• 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-FIWYDASUSA-N

• Cite this record

  CSID:5293782, http://www.chemspider.com/Chemical-Structure.5293782.html (accessed 16:43, Apr 28, 2024)