(cholyl-fdc)2 thioether

Structural Information

Molecular Formula

C₈₀H₁₁₆N₆O₂₀S₂

SMILES

C[C@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CC[C@@H](C)[C@H]3CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@H]4[C@@H](C[C@H]6[C@@]5(CC[C@H](C6)O)C)O)O)C)C(=O)O)[C@H]7CC[C@@H]8[C@@]7([C@H](C[C@H]9[C@H]8[C@@H](C[C@H]1[C@@]9(CC[C@H](C1)O)C)O)O)C

InChI

InChI=1S/C80H116N6O20S2/c1-41(49-19-21-51-69-53(35-63(91)79(49,51)5)77(3)27-25-47(87)31-45(77)33-61(69)89)17-23-65(93)81-55(29-43-13-9-7-10-14-43)71(99)83-57(37-67(95)96)73(101)85-59(75(103)104)39-107-108-40-60(76(105)106)86-74(102)58(38-68(97)98)84-72(100)56(30-44-15-11-8-12-16-44)82-66(94)24-18-42(2)50-20-22-52-70-54(36-64(92)80(50,52)6)78(4)28-26-48(88)32-46(78)34-62(70)90/h7-16,41-42,45-64,69-70,87-92H,17-40H2,1-6H3,(H,81,93)(H,82,94)(H,83,99)(H,84,100)(H,85,101)(H,86,102)(H,95,96)(H,97,98)(H,103,104)(H,105,106)/t41-,42-,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61-,62-,63+,64+,69+,70+,77+,78+,79-,80-/m1/s1

InChIKey

AXOVMMDFTLFERP-PWUBFFSRSA-N

Compound name

(3S)-4-[[(1R)-1-carboxy-2-[[(2R)-2-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-phenyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoyl]amino]propanoyl]amino]ethyl]disulfanyl]ethyl]amino]-4-oxo-3-[[(2S)-3-phenyl-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoyl]amino]butanoic acid

Related CIDs

• CID 487453