N(lysine-dicholamide)-(ch2)3-n(lysine-dicholamde)-(ch2)4-n(lysine-dicholamde)-(ch2)3-n(lysine-dicholamde)-

Structural Information

Molecular Formula

C₂₂₆H₃₇₈N₁₂O₁₀₈S₂₄

SMILES

C[C@H](CCC(=O)NCCCCC(C(=O)NCCCN(CCCCN(CCCNC(=O)C(CCCCNC(=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)NC(=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)C(CCCCNC(=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)NC(=O)CC[C@@H](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)C(=O)C(CCCCNC(=O)CC[C@@H](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)NC(=O)CC[C@@H](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)NC(=O)CC[C@@H](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)[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/C226H378N12O108S24/c1-123(147-49-57-155-199-163(115-183(219(147,155)17)339-363(299,300)301)211(9)81-73-139(323-347(251,252)253)99-131(211)107-175(199)331-355(275,276)277)41-65-191(239)227-89-29-25-37-171(233-195(243)69-45-127(5)151-53-61-159-203-167(119-187(223(151,159)21)343-367(311,312)313)215(13)85-77-143(327-351(263,264)265)103-135(215)111-179(203)335-359(287,288)289)207(247)231-93-35-97-237(209(249)173(235-197(245)71-47-129(7)153-55-63-161-205-169(121-189(225(153,161)23)345-369(317,318)319)217(15)87-79-145(329-353(269,270)271)105-137(217)113-181(205)337-361(293,294)295)39-27-31-91-229-193(241)67-43-125(3)149-51-59-157-201-165(117-185(221(149,157)19)341-365(305,306)307)213(11)83-75-141(325-349(257,258)259)101-133(213)109-177(201)333-357(281,282)283)95-33-34-96-238(210(250)174(236-198(246)72-48-130(8)154-56-64-162-206-170(122-190(226(154,162)24)346-370(320,321)322)218(16)88-80-146(330-354(272,273)274)106-138(218)114-182(206)338-362(296,297)298)40-28-32-92-230-194(242)68-44-126(4)150-52-60-158-202-166(118-186(222(150,158)20)342-366(308,309)310)214(12)84-76-142(326-350(260,261)262)102-134(214)110-178(202)334-358(284,285)286)98-36-94-232-208(248)172(234-196(244)70-46-128(6)152-54-62-160-204-168(120-188(224(152,160)22)344-368(314,315)316)216(14)86-78-144(328-352(266,267)268)104-136(216)112-180(204)336-360(290,291)292)38-26-30-90-228-192(240)66-42-124(2)148-50-58-156-200-164(116-184(220(148,156)18)340-364(302,303)304)212(10)82-74-140(324-348(254,255)256)100-132(212)108-176(200)332-356(278,279)280/h123-190,199-206H,25-122H2,1-24H3,(H,227,239)(H,228,240)(H,229,241)(H,230,242)(H,231,247)(H,232,248)(H,233,243)(H,234,244)(H,235,245)(H,236,246)(H,251,252,253)(H,254,255,256)(H,257,258,259)(H,260,261,262)(H,263,264,265)(H,266,267,268)(H,269,270,271)(H,272,273,274)(H,275,276,277)(H,278,279,280)(H,281,282,283)(H,284,285,286)(H,287,288,289)(H,290,291,292)(H,293,294,295)(H,296,297,298)(H,299,300,301)(H,302,303,304)(H,305,306,307)(H,308,309,310)(H,311,312,313)(H,314,315,316)(H,317,318,319)(H,320,321,322)/t123-,124-,125-,126-,127-,128-,129-,130-,131+,132+,133+,134+,135+,136+,137+,138+,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171?,172?,173?,174?,175-,176-,177-,178-,179-,180-,181-,182-,183+,184+,185+,186+,187+,188+,189+,190+,199+,200+,201+,202+,203+,204+,205+,206+,211+,212+,213+,214+,215+,216+,217+,218+,219-,220-,221-,222-,223-,224-,225-,226-/m1/s1

InChIKey

BHNHPIXAVMYWEV-RPPUACJZSA-N

Compound name

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[[1-[3-[2,6-bis[[(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]hexanoylamino]propyl-[4-[2,6-bis[[(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]hexanoyl-[3-[2,6-bis[[(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]hexanoylamino]propyl]amino]butyl]amino]-6-[[(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]-1-oxohexan-2-yl]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 3013622