U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C112H144N22O32
Molecular Weight 2310.47
Optical Activity UNSPECIFIED
Defined Stereocenters 15 / 15
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [Bevonescein]

SMILES

CC(C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC4=CNC5=C4C=CC=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C7=CC=C8C(=C7)C(=O)OC89C%10=CC=C(O)C=C%10OC%11=CC(O)=CC=C9%11)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(N)=O

InChI

InChIKey=QOJOBKQIRSTJPM-VAIPJCBFSA-N
InChI=1S/C112H144N22O32/c1-56(2)92(107(160)123-74(18-10-12-42-114)97(150)121-73(17-9-11-41-113)98(151)129-82(55-136)104(157)128-81(54-135)96(149)119-53-89(143)118-52-88(116)142)131-108(161)93(57(3)4)130-103(156)79(46-60-23-28-64(138)29-24-60)125-101(154)78(45-59-21-26-63(137)27-22-59)126-105(158)83-19-13-43-133(83)109(162)77(37-40-91(146)147)124-99(152)76(36-39-90(144)145)122-102(155)80(48-62-51-117-72-16-8-7-15-67(62)72)127-106(159)84-20-14-44-134(84)110(163)94(58(5)6)132-100(153)75(35-38-87(115)141)120-95(148)61-25-32-69-68(47-61)111(164)166-112(69)70-33-30-65(139)49-85(70)165-86-50-66(140)31-34-71(86)112/h7-8,15-16,21-34,47,49-51,56-58,73-84,92-94,117,135-140H,9-14,17-20,35-46,48,52-55,113-114H2,1-6H3,(H2,115,141)(H2,116,142)(H,118,143)(H,119,149)(H,120,148)(H,121,150)(H,122,155)(H,123,160)(H,124,152)(H,125,154)(H,126,158)(H,127,159)(H,128,157)(H,129,151)(H,130,156)(H,131,161)(H,132,153)(H,144,145)(H,146,147)/t73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,92-,93-,94-/m0/s1

HIDE SMILES / InChI

Approval Year