N, n'-di(lysine-dicholamide)-[4-(lysine-dicholamide)-butyl]-propane-1,3-diamine

Structural Information

Molecular Formula

C₁₆₉H₂₈₃N₉O₈₁S₁₈

SMILES

C[C@H](CCC(=O)NCCCCC(C(=O)NCCCCN(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)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/C169H283N9O81S18/c1-92(110-37-43-116-149-122(86-137(164(110,116)13)254-272(224,225)226)158(7)61-55-104(242-260(188,189)190)74-98(158)80-131(149)248-266(206,207)208)31-49-143(179)170-67-22-19-28-128(175-146(182)52-34-95(4)113-40-46-119-152-125(89-140(167(113,119)16)257-275(233,234)235)161(10)64-58-107(245-263(197,198)199)77-101(161)83-134(152)251-269(215,216)217)155(185)173-70-25-26-72-178(157(187)130(177-148(184)54-36-97(6)115-42-48-121-154-127(91-142(169(115,121)18)259-277(239,240)241)163(12)66-60-109(247-265(203,204)205)79-103(163)85-136(154)253-271(221,222)223)30-21-24-69-172-145(181)51-33-94(3)112-39-45-118-151-124(88-139(166(112,118)15)256-274(230,231)232)160(9)63-57-106(244-262(194,195)196)76-100(160)82-133(151)250-268(212,213)214)73-27-71-174-156(186)129(176-147(183)53-35-96(5)114-41-47-120-153-126(90-141(168(114,120)17)258-276(236,237)238)162(11)65-59-108(246-264(200,201)202)78-102(162)84-135(153)252-270(218,219)220)29-20-23-68-171-144(180)50-32-93(2)111-38-44-117-150-123(87-138(165(111,117)14)255-273(227,228)229)159(8)62-56-105(243-261(191,192)193)75-99(159)81-132(150)249-267(209,210)211/h92-142,149-154H,19-91H2,1-18H3,(H,170,179)(H,171,180)(H,172,181)(H,173,185)(H,174,186)(H,175,182)(H,176,183)(H,177,184)(H,188,189,190)(H,191,192,193)(H,194,195,196)(H,197,198,199)(H,200,201,202)(H,203,204,205)(H,206,207,208)(H,209,210,211)(H,212,213,214)(H,215,216,217)(H,218,219,220)(H,221,222,223)(H,224,225,226)(H,227,228,229)(H,230,231,232)(H,233,234,235)(H,236,237,238)(H,239,240,241)/t92-,93-,94-,95-,96-,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128?,129?,130?,131-,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142+,149+,150+,151+,152+,153+,154+,158+,159+,160+,161+,162+,163+,164-,165-,166-,167-,168-,169-/m1/s1

InChIKey

HPRUNYUPRVANLX-HTBIVUHASA-N

Compound name

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[[1-[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]hexanoylamino]butyl-[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]-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 3013621