Chembl2304327

Structural Information

Molecular Formula

C₅₉H₁₁₄N₁₆O₃₀S₆

SMILES

CCC(C)CCCCC(=O)N(CS(=O)(=O)O)[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@@H](CN[C@@H](CCNCS(=O)(=O)O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)O)CC(C)C)CC(C)C)CCNCS(=O)(=O)O)CCNCS(=O)(=O)O)[C@@H](C)O)[C@@H](C)O

InChI

InChI=1S/C59H114N16O30S6/c1-9-37(6)12-10-11-13-49(78)75(34-111(103,104)105)48(19-24-64-33-110(100,101)102)58(86)73-47(38(7)76)28-66-40(14-20-60-29-106(88,89)90)51(79)67-44-18-25-65-59(87)50(39(8)77)74-55(83)43(17-23-63-32-109(97,98)99)69-52(80)41(15-21-61-30-107(91,92)93)70-56(84)45(26-35(2)3)72-57(85)46(27-36(4)5)71-54(82)42(68-53(44)81)16-22-62-31-108(94,95)96/h35-48,50,60-64,66,76-77H,9-34H2,1-8H3,(H,65,87)(H,67,79)(H,68,81)(H,69,80)(H,70,84)(H,71,82)(H,72,85)(H,73,86)(H,74,83)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)/t37?,38-,39-,40+,41+,42+,43-,44+,45+,46-,47+,48+,50+/m1/s1

InChIKey

RRDRHWJDBOGQHN-JWCTVYNTSA-N

Compound name

[2-[(2S,5R,8S,11S,14R,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[6-methyloctanoyl(sulfomethyl)amino]-4-(sulfomethylamino)butanoyl]amino]butyl]amino]-4-(sulfomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonic acid

Related CIDs

• CID 49863538