Cholan-24-amide, n-[3-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-24-oxo-3,7,12-tris(sulfooxy)cholan-24-yl][4-[[(3.alpha.,5 .beta.7.alpha.12.alpha.-24-oxo-3,7,12-tris(sulfooxy)cholan-24-yl]amino]butyl]amino]propyl]-3,7,12-tris(sulfooxy)-, (3.alpha.5 .beta.,7.alpha.12.alpha.)-

Structural Information

Molecular Formula

C₇₉H₁₃₃N₃O₃₉S₉

SMILES

C[C@H](CCC(=O)NCCCCN(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@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

InChI

InChI=1S/C79H133N3O39S9/c1-44(53-16-19-56-71-59(41-65(77(53,56)7)119-128(104,105)106)74(4)28-25-50(113-122(86,87)88)35-47(74)38-62(71)116-125(95,96)97)13-22-68(83)80-31-10-11-33-82(70(85)24-15-46(3)55-18-21-58-73-61(43-67(79(55,58)9)121-130(110,111)112)76(6)30-27-52(115-124(92,93)94)37-49(76)40-64(73)118-127(101,102)103)34-12-32-81-69(84)23-14-45(2)54-17-20-57-72-60(42-66(78(54,57)8)120-129(107,108)109)75(5)29-26-51(114-123(89,90)91)36-48(75)39-63(72)117-126(98,99)100/h44-67,71-73H,10-43H2,1-9H3,(H,80,83)(H,81,84)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H,101,102,103)(H,104,105,106)(H,107,108,109)(H,110,111,112)/t44-,45-,46-,47+,48+,49+,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-,65+,66+,67+,71+,72+,73+,74+,75+,76+,77-,78-,79-/m1/s1

InChIKey

NVZZUNALMKHFDR-QTUMUCGOSA-N

Compound name

[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-[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]amino]butyl-[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]-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 3013615