3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-Amino-2-oxo-1-(phosphonooxy)ethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26 ,29-decaoxo-30-({N-[(3-propyl-2-oxiranyl)carbonyl]-L-seryl}amino)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid

More details:

• Systematic name

  3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-Amino-2-oxo-1-(phosphonooxy)ethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26 ,29-decaoxo-30-({N-[(3-propyl-2-oxiranyl)carbonyl]-L-seryl}amino)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-6-yl]propanoic acid

• SMILES

  C[C@H]1OC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H]1NC(=O)[C@H](CO)NC(=O)C1OC1CCC)C1C=CC(O)=CC=1)[C@H](OP(O)(O)=O)C(N)=O

• Std. InChi

  InChI=1S/C66H79N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,24-25,28,37-44,50-54,68-69,81-82H,3,8,17-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/t28-,37+,38-,39+,40+,41+,42+,43+,44?,50+,51-,52-,53?,54+/m1/s1

• Std. InChIKey

  LUYIOBWFMDELAR-NMJWYASFSA-N

• Cite this record

  CSID:78442833, http://www.chemspider.com/Chemical-Structure.78442833.html (accessed 04:25, Jun 16, 2024)