Cholan-24-amide, n-[1-[[[4-[[1-oxo-2,6-bis[[(3.alpha.,5 .beta.,7.alpha.,12.alpha.)-24-oxo-3,7,12-tris(sulfooxy)cholan-24-yl]amino]hexyl]amino]butyl]amino]carbonyl]-5-[[(3.alpha.,5 .beta.,7.alpha.,12.alpha.)-24-oxo-3,7,12-tris(sulfooxy)cholan-24-yl]amino]pentyl]-3,7,12-tris(sulfooxy)-, (3.alpha.,5 .beta.,7.alpha.,12.alpha.)-

Structural Information

Molecular Formula

C₁₁₂H₁₈₈N₆O₅₄S₁₂

SMILES

C[C@H](CCC(=O)NCCCCC(C(=O)NCCCCNC(=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)NC(=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/C112H188N6O54S12/c1-61(73-25-29-77-99-81(57-91(109(73,77)9)169-181(149,150)151)105(5)41-37-69(161-173(125,126)127)49-65(105)53-87(99)165-177(137,138)139)21-33-95(119)113-45-15-13-19-85(117-97(121)35-23-63(3)75-27-31-79-101-83(59-93(111(75,79)11)171-183(155,156)157)107(7)43-39-71(163-175(131,132)133)51-67(107)55-89(101)167-179(143,144)145)103(123)115-47-17-18-48-116-104(124)86(118-98(122)36-24-64(4)76-28-32-80-102-84(60-94(112(76,80)12)172-184(158,159)160)108(8)44-40-72(164-176(134,135)136)52-68(108)56-90(102)168-180(146,147)148)20-14-16-46-114-96(120)34-22-62(2)74-26-30-78-100-82(58-92(110(74,78)10)170-182(152,153)154)106(6)42-38-70(162-174(128,129)130)50-66(106)54-88(100)166-178(140,141)142/h61-94,99-102H,13-60H2,1-12H3,(H,113,119)(H,114,120)(H,115,123)(H,116,124)(H,117,121)(H,118,122)(H,125,126,127)(H,128,129,130)(H,131,132,133)(H,134,135,136)(H,137,138,139)(H,140,141,142)(H,143,144,145)(H,146,147,148)(H,149,150,151)(H,152,153,154)(H,155,156,157)(H,158,159,160)/t61-,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-,91+,92+,93+,94+,99+,100+,101+,102+,105+,106+,107+,108+,109-,110-,111-,112-/m1/s1

InChIKey

JETCSXCNZPBDGD-GPEAFHFJSA-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]butylamino]-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 3013619