(2r)-n-[(2r,5s,8s,11s,12s,15s,18s,21r)-5-benzyl-8-[(2s)-butan-2-yl]-2-[(2r)-butan-2-yl]-15-[[(4r)-4-hydroxycyclohex-2-en-1-yl]methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2s)-3-hydroxy-2-methoxypropanoyl]amino]-4-(4-hydroxyphenyl)butanamide

Structural Information

Molecular Formula

C₅₅H₇₉N₇O₁₄

SMILES

CC[C@H](C)[C@H]1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@H](C)CC)OC)CC4CC[C@H](C=C4)O)NC(=O)[C@@H](CCC5=CC=C(C=C5)O)NC(=O)[C@H](CO)OC)C

InChI

InChI=1S/C55H79N7O14/c1-9-31(3)45-55(73)76-33(5)46(60-48(66)39(56-51(69)43(30-63)74-7)25-20-34-16-21-37(64)22-17-34)52(70)58-41(28-36-18-23-38(65)24-19-36)49(67)57-40-26-27-44(75-8)62(53(40)71)47(32(4)10-2)54(72)61(6)42(50(68)59-45)29-35-14-12-11-13-15-35/h11-18,21-23,31-33,36,38-47,63-65H,9-10,19-20,24-30H2,1-8H3,(H,56,69)(H,57,67)(H,58,70)(H,59,68)(H,60,66)/t31-,32+,33-,36?,38-,39+,40-,41-,42-,43-,44+,45-,46-,47+/m0/s1

InChIKey

JUQKYMGTTRNQNE-YHWXHQGLSA-N

Compound name

(2R)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-15-[[(4R)-4-hydroxycyclohex-2-en-1-yl]methyl]-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-3-hydroxy-2-methoxypropanoyl]amino]-4-(4-hydroxyphenyl)butanamide

Related CIDs

• CID 155802142