[3-[[(2r)-2-(butanoylamino)propanoyl]amino]-4-[[(2s,5s,8r,11r,12r,15s,18s,21s)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1r)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2s)-2-(butanoylamino)propanoate

Structural Information

Molecular Formula

C₅₂H₈₀ClN₉O₁₆

SMILES

CCCC(=O)N[C@H](C)C(=O)NC(C(C)OC(=O)[C@H](C)NC(=O)CCC)C(=O)N[C@@H]1[C@H](OC(=O)[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)[C@@H](C)O)C)CC3=CC(=C(C=C3)O)Cl)C(C)C)C

InChI

InChI=1S/C52H80ClN9O16/c1-13-15-37(65)54-26(7)44(68)59-42(29(10)77-51(75)27(8)55-38(66)16-14-2)48(72)60-41-30(11)78-52(76)40(25(5)6)58-46(70)35(23-31-17-19-36(64)32(53)22-31)61(12)50(74)43(28(9)63)62-39(67)20-18-33(49(62)73)56-45(69)34(21-24(3)4)57-47(41)71/h17,19,22,24-30,33-35,39-43,63-64,67H,13-16,18,20-21,23H2,1-12H3,(H,54,65)(H,55,66)(H,56,69)(H,57,71)(H,58,70)(H,59,68)(H,60,72)/t26-,27+,28-,29?,30-,33+,34+,35+,39+,40-,41-,42?,43+/m1/s1

InChIKey

KEOLGCFLKHISHR-NFSIXUBXSA-N

Compound name

[3-[[(2R)-2-(butanoylamino)propanoyl]amino]-4-[[(2S,5S,8R,11R,12R,15S,18S,21S)-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-oxobutan-2-yl] (2S)-2-(butanoylamino)propanoate

Related CIDs

• CID 155802153