(3S,4R)-N¹-{(3S,9S,12S,15R,18S,21S,22R)-9-(3-Amino-3-oxopropyl)-15-{3-[(diaminomethylene)amino]propyl}-18-[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-3,4,10,22-tetramethyl -2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl}-N²-[(2R,3R,4S)-7-[(diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4S)-3-hydroxy-2,4,6-trimethylheptanoyl]-L-alanyl}a mino)heptanoyl]-3,4-dimethyl-L-glutamamide

More details:

• Systematic name

  (3S,4R)-N~1~-{(3S,9S,12S,15R,18S,21S,22R)-9-(3-Amino-3-oxopropyl)-15-{3-[(diaminomethylene)amino]propyl}-18-[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)(methoxy)methyl]-12-isobutyl-3,4,10,22-tetramethyl -2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl}-N~2~-[(2R,3R,4S)-7-[(diaminomethylene)amino]-2,3-dihydroxy-4-({N-[(2R,3R,4S)-3-hydroxy-2,4,6-trimethylheptanoyl]-L-alanyl}a mino)heptanoyl]-3,4-dimethyl-L-glutamamide

• SMILES

  C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[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(c2ccc(cc2)O)OC)CCC(=O)N)C)CC(C)C)CCCN=C(N)N)C(C)O)NC(=O)[C@H]([C@@H](C)[C@@H](C)C(=O)N)NC(=O)[C@@H]([C@@H]([C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)[C@@H]([C@@H](C)CC(C)C)O)O)O

• Std. InChi

  InChI=1S/C68H116N18O20/c1-30(2)28-32(5)51(90)35(8)56(94)77-36(9)57(95)78-42(18-16-26-75-67(71)72)52(91)53(92)63(101)81-47(33(6)34(7)55(70)93)60(98)83-49-39(12)106-66(104)37(10)85(13)65(103)50(54(105-15)40-20-22-41(88)23-21-40)84-59(97)45(24-25-46(69)89)86(14)64(102)44(29-31(3)4)80-58(96)43(19-17-27-76-68(73)74)79-61(99)48(38(11)87)82-62(49)100/h20-23,30-39,42-45,47-54,87-88,90-92H,16-19,24-29H2,1-15H3,(H2,69,89)(H2,70,93)(H,77,94)(H,78,95)(H,79,99)(H,80,96)(H,81,101)(H,82,100)(H,83,98)(H,84,97)(H4,71,72,75)(H4,73,74,76)/t32-,33-,34+,35+,36-,37-,38?,39+,42-,43+,44-,45-,47-,48-,49-,50?,51+,52+,53+,54?/m0/s1

• Std. InChIKey

  UDTRUOCOOZKCCT-RICYRUERSA-N

• Cite this record

  CSID:347789, http://www.chemspider.com/Chemical-Structure.347789.html (accessed 04:24, Jun 28, 2024)