(2r,3s)-n'-[(3s,9s,12s,15s,21s,22r)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1r)-1-hydroxyethyl]-6-[(r)-(4-hydroxyphenyl)-methoxymethyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13-tetrazacyclodocos-21-yl]-4-[[(2r,3r,4s)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[2-[[(2r,3r,4r)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoylamino]heptanoyl]amino]-2,3-dimethylpentanediamide

Structural Information

Molecular Formula

C₇₀H₁₁₈N₁₆O₂₀

SMILES

C[C@@H]1[C@@H](C(=O)CC(C(=O)C[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)NC(C(=O)N([C@H](C(=O)O1)C)C)[C@@H](C2=CC=C(C=C2)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)[C@@H](C)O)NC(=O)C([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)C(C)NC(=O)[C@H](C)[C@@H]([C@H](C)CC(C)C)O)O)O

InChI

InChI=1S/C70H118N16O20/c1-32(2)28-34(5)55(92)37(8)60(96)79-38(9)61(97)80-46(19-17-27-78-70(75)76)56(93)57(94)65(101)82-52(35(6)36(7)59(72)95)64(100)83-53-41(12)106-68(104)39(10)85(13)67(103)54(58(105-15)42-20-22-44(88)23-21-42)84-63(99)48(24-25-51(71)91)86(14)66(102)47(29-33(3)4)81-62(98)43(18-16-26-77-69(73)74)30-49(89)45(40(11)87)31-50(53)90/h20-23,32-41,43,45-48,52-58,87-88,92-94H,16-19,24-31H2,1-15H3,(H2,71,91)(H2,72,95)(H,79,96)(H,80,97)(H,81,98)(H,82,101)(H,83,100)(H,84,99)(H4,73,74,77)(H4,75,76,78)/t34-,35+,36-,37-,38?,39+,40-,41-,43+,45?,46+,47+,48+,52?,53+,54?,55-,56-,57-,58-/m1/s1

InChIKey

AOCSUOYAJFZNNX-KGCUIYRGSA-N

Compound name

(2R,3S)-N'-[(3S,9S,12S,15S,21S,22R)-9-(3-amino-3-oxopropyl)-15-[3-(diaminomethylideneamino)propyl]-18-[(1R)-1-hydroxyethyl]-6-[(R)-(4-hydroxyphenyl)-methoxymethyl]-3,4,10,22-tetramethyl-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13-tetrazacyclodocos-21-yl]-4-[[(2R,3R,4S)-7-(diaminomethylideneamino)-2,3-dihydroxy-4-[2-[[(2R,3R,4R)-3-hydroxy-2,4,6-trimethylheptanoyl]amino]propanoylamino]heptanoyl]amino]-2,3-dimethylpentanediamide

Related CIDs

• CID 176457030