[gly-ala-thr(bn)-leu-asn-phe-obn], n-[[[[(2s,8s)-8-[[(3alpha)-cholest-5-en-3-ylthio]methyl]-1,3,4,6,7,8-hexahydro-2h-pyrimido[1,2-a]pyrimidin-2-yl]methyl]thio]acetyl]-, conjugate monoacid

Structural Information

Molecular Formula

C₈₀H₁₁₇N₁₀O₁₀S₂

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)SC[C@@H]5CC[N+]6=C(N5)N[C@@H](CC6)CSCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)OCC7=CC=CC=C7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)OCC9=CC=CC=C9)C)C

InChI

InChI=1S/C80H116N10O10S2/c1-50(2)20-19-21-52(5)63-30-31-64-62-29-28-58-42-61(32-36-79(58,8)65(62)33-37-80(63,64)9)102-48-60-35-39-90-38-34-59(84-78(90)85-60)47-101-49-71(93)82-44-70(92)83-53(6)73(94)89-72(54(7)99-45-56-24-15-11-16-25-56)76(97)87-66(40-51(3)4)74(95)86-67(43-69(81)91)75(96)88-68(41-55-22-13-10-14-23-55)77(98)100-46-57-26-17-12-18-27-57/h10-18,22-28,50-54,59-68,72H,19-21,29-49H2,1-9H3,(H9,81,82,83,84,85,86,87,88,89,91,92,93,94,95,96,97)/p+1/t52-,53+,54-,59+,60+,61-,62+,63-,64+,65+,66+,67+,68+,72+,79+,80-/m1/s1

InChIKey

OLELLLFDDAHEPD-KSVZDEETSA-O

Compound name

benzyl (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S,8S)-2-[[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylmethyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-5-ium-8-yl]methylsulfanyl]acetyl]amino]acetyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

Related CIDs

• CID 5743025