[cholyl-fd(bzl)c(oet)]2

Structural Information

Molecular Formula

C₉₈H₁₃₆N₆O₁₈S₂

SMILES

CCOC(=O)[C@H](CSSC[C@@H](C(=O)OCC)NC(=O)[C@H](CC(=O)CC1=CC=CC=C1)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)NC(=O)[C@H](CC(=O)CC7=CC=CC=C7)NC(=O)[C@H](CC8=CC=CC=C8)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)O)C)O)O)C

InChI

InChI=1S/C98H136N6O18S2/c1-9-121-93(119)79(103-91(117)77(51-67(107)43-59-23-15-11-16-24-59)101-89(115)75(45-61-27-19-13-20-28-61)99-85(113)37-31-57(3)69-33-35-71-87-73(53-83(111)97(69,71)7)95(5)41-39-65(105)47-63(95)49-81(87)109)55-123-124-56-80(94(120)122-10-2)104-92(118)78(52-68(108)44-60-25-17-12-18-26-60)102-90(116)76(46-62-29-21-14-22-30-62)100-86(114)38-32-58(4)70-34-36-72-88-74(54-84(112)98(70,72)8)96(6)42-40-66(106)48-64(96)50-82(88)110/h11-30,57-58,63-66,69-84,87-88,105-106,109-112H,9-10,31-56H2,1-8H3,(H,99,113)(H,100,114)(H,101,115)(H,102,116)(H,103,117)(H,104,118)/t57-,58-,63+,64+,65-,66-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,87+,88+,95+,96+,97-,98-/m1/s1

InChIKey

NLUQDTRZGHJLPS-WGLSNFSYSA-N

Compound name

ethyl (2R)-3-[[(2R)-3-ethoxy-3-oxo-2-[[(2S)-4-oxo-5-phenyl-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]pentanoyl]amino]propyl]disulfanyl]-2-[[(2S)-4-oxo-5-phenyl-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]pentanoyl]amino]propanoate

Related CIDs

• CID 487464