Refchem:920136

Structural Information

Molecular Formula

C₇₈H₁₂₀N₁₄O₂₂

SMILES

CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)OC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C4CCC(=O)N4)C)CC5=CC=C(C=C5)OC)C)CC(C)C)C)C(C)C)C

InChI

InChI=1S/C78H120N14O22/c1-16-42(8)63-43(9)37-62(97)114-66(41(6)7)65(98)44(10)67(99)86-53(35-39(2)3)74(106)92-34-18-20-55(92)76(108)90(14)57(38-47-21-23-48(111-15)24-22-47)78(110)112-45(11)64(72(104)87-63)88-71(103)56(36-40(4)5)89(13)75(107)54-19-17-33-91(54)73(105)46(12)113-77(109)52(27-31-60(81)95)85-70(102)51(26-30-59(80)94)84-69(101)50(25-29-58(79)93)83-68(100)49-28-32-61(96)82-49/h21-24,39-46,49-57,63-64,66H,16-20,25-38H2,1-15H3,(H2,79,93)(H2,80,94)(H2,81,95)(H,82,96)(H,83,100)(H,84,101)(H,85,102)(H,86,99)(H,87,104)(H,88,103)/t42-,43-,44-,45+,46?,49?,50?,51?,52?,53-,54?,55?,56+,57-,63+,64-,66-/m0/s1

InChIKey

BVPHVKFBJICGMP-LFSUQDNKSA-N

Compound name

[1-[2-[[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S)-13-[(2S)-butan-2-yl]-20-[(4-methoxyphenyl)methyl]-6,12,17,21-tetramethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] 5-amino-2-[[5-amino-2-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate

Related CIDs

• CID 163122003