[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-17-[(2r)-5-[3-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-[4-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(4r)-4-[(3r,5s,7r,8r,9s,10s,12s,13r,14s,17r)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]amino]butyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-3,7-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-12-yl] hydrogen sulfate

Structural Information

Molecular Formula

C₁₀₆H₁₇₈N₄O₅₂S₁₂

SMILES

C[C@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)OS(=O)(=O)O)OS(=O)(=O)O)C)C(=O)CC[C@@H](C)[C@H]5CC[C@@H]6[C@@]5([C@H](C[C@H]7[C@H]6[C@@H](C[C@H]8[C@@]7(CC[C@H](C8)OS(=O)(=O)O)C)OS(=O)(=O)O)OS(=O)(=O)O)C)C(=O)CC[C@@H](C)[C@H]9CC[C@@H]1[C@@]9([C@H](C[C@H]2[C@H]1[C@@H](C[C@H]1[C@@]2(CC[C@H](C1)OS(=O)(=O)O)C)OS(=O)(=O)O)OS(=O)(=O)O)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)OS(=O)(=O)O)C)OS(=O)(=O)O)OS(=O)(=O)O)C

InChI

InChI=1S/C106H178N4O52S12/c1-59(71-21-25-75-95-79(55-87(103(71,75)9)159-171(139,140)141)99(5)37-33-67(151-163(115,116)117)47-63(99)51-83(95)155-167(127,128)129)17-29-91(111)107-41-15-45-109(93(113)31-19-61(3)73-23-27-77-97-81(57-89(105(73,77)11)161-173(145,146)147)101(7)39-35-69(153-165(121,122)123)49-65(101)53-85(97)157-169(133,134)135)43-13-14-44-110(94(114)32-20-62(4)74-24-28-78-98-82(58-90(106(74,78)12)162-174(148,149)150)102(8)40-36-70(154-166(124,125)126)50-66(102)54-86(98)158-170(136,137)138)46-16-42-108-92(112)30-18-60(2)72-22-26-76-96-80(56-88(104(72,76)10)160-172(142,143)144)100(6)38-34-68(152-164(118,119)120)48-64(100)52-84(96)156-168(130,131)132/h59-90,95-98H,13-58H2,1-12H3,(H,107,111)(H,108,112)(H,115,116,117)(H,118,119,120)(H,121,122,123)(H,124,125,126)(H,127,128,129)(H,130,131,132)(H,133,134,135)(H,136,137,138)(H,139,140,141)(H,142,143,144)(H,145,146,147)(H,148,149,150)/t59-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86-,87+,88+,89+,90+,95+,96+,97+,98+,99+,100+,101+,102+,103-,104-,105-,106-/m1/s1

InChIKey

NNGIFGBQYFYOGV-IOVFAINRSA-N

Compound name

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl-[4-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-trisulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]amino]butyl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-3,7-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] hydrogen sulfate

Related CIDs

• CID 3013620