Synonyms:
β-Alaninamide, N-[4-[4-[3-[[(3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-5-yl)carbonyl]amino]-1-propynyl]phenyl]-3-[[(2′,3′,6′,7′,12′,13′,16′,17′-octahydro-3-oxospiro[isobenzofuran-1(3H),9′-[1H,5H,9H,11H,15H]xantheno[2,3,4-ij:5,6,7-i'j′]diquinolizin]-5-yl)carbonyl]amino]-1-oxobutyl]-2-sulfo-β-alanyl-N-[6-[[6-[[3-[2-amino-4,7-dihydro-4-oxo-7-[(2R,5S)-tetrahydro-5-(3,5,7,7-tetrahydroxy-3,5,7-trioxido-2,4,6-trioxa-3,5,7-triphosphahept-1-yl)-2-furanyl]-1H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-propynyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-2-sulfo- (9CI)
Appearance:
Storage:
Store in 2-8°C for long term (months)
Boiling point:
Melting point:
Flash point:
Smiles:
O=C1OC2(C=3C(=C4C5=C(C3)CCCN5CCC4)OC=6C2=CC7=C8C6CCCN8CCC7)C=9C1=CC(C(NC(CC%10=CC=C(C#CCNC(=O)C=%11C=C%12C(=CC%11)C%13(OC%12=O)C=%14C(OC=%15C%13=CC=C(O)C%15)=CC(O)=CC%14)C=C%10)CC(NCC(C(NCC(C(NCCCCCC(NCCCCCC(NCC#CC=%16C%17=C(N(C%16)[C@@H]%18O[C@H](COP(OP(OP(=O)(O)O)(=O)O)(=O)O)CC%18)NC(N)=NC%17=O)=O)=O)=O)S(=O)(=O)O)=O)S(=O)(=O)O)=O)=O)=CC9
InchiKey:
LHJDHKZBHPIVQD-CHNQSXLWSA-N
Inchi:
InChI=1S/C99H104N13O33P3S2/c100-97-108-89-84(94(122)109-97)61(53-112(89)83-34-29-65(139-83)54-138-147(128,129)145-148(130,131)144-146(125,126)127)14-8-37-102-81(116)20-3-1-5-35-101-80(115)19-4-2-6-36-104-92(120)79(150(135,136)137)52-106-93(121)78(149(132,133)134)51-105-82(117)48-62(43-56-23-21-55(22-24-56)13-7-38-103-90(118)59-25-30-70-68(44-59)95(123)142-98(70)72-32-27-63(113)49-76(72)140-77-50-64(114)28-33-73(77)98)107-91(119)60-26-31-71-69(45-60)96(124)143-99(71)74-46-57-15-9-39-110-41-11-17-66(85(57)110)87(74)141-88-67-18-12-42-111-40-10-16-58(86(67)111)47-75(88)99/h21-28,30-33,44-47,49-50,53,62,65,78-79,83,113-114H,1-6,9-12,15-20,29,34-43,48,51-52,54H2,(H,101,115)(H,102,116)(H,103,118)(H,104,120)(H,105,117)(H,106,121)(H,107,119)(H,128,129)(H,130,131)(H2,125,126,127)(H,132,133,134)(H,135,136,137)(H3,100,108,109,122)/t62?,65-,78?,79?,83+/m0/s1