1-[(17E)-14-(1-Hydroxyethyl)-31-methyl-38,41-bis(methylene)-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1^8,11.1 ^18,21.1^25,28.1^32,35.0^2,7]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]-3,6,9,12-tetrakis(methylene)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-oi c acid

More details:

• Systematic name

  1-[(17E)-14-(1-Hydroxyethyl)-31-methyl-38,41-bis(methylene)-12,15,22,29,36,39-hexaoxo-17-propylidene-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecaazaheptacyclo[40.2.1.1~8,11~.1 ~18,21~.1~25,28~.1~32,35~.0~2,7~]nonatetraconta-1(44),2,4,6,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaen-4-yl]-3,6,9,12-tetrakis(methylene)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-oi c acid

• SMILES

  CC/C=C/1\c2nc(co2)C(=O)NCc3nc(cs3)C(=O)NC(c4nc(cs4)C(=O)NC(=C)C(=O)NC(=C)c5nc(co5)-c6c(ccc(n6)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)-c7nc(cs7)C(=O)NC(C(=O)N1)C(C)O)C

• Std. InChi

  InChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+

• Std. InChIKey

  FAFLNDDWHHEPOH-KNBZMSCYSA-N

• Cite this record

  CSID:17300260, http://www.chemspider.com/Chemical-Structure.17300260.html (accessed 07:48, Jun 15, 2024)