(2S,5S,8S,11S,14S,20S,26S,29S)-29-(((9H-FLUOREN-9-YL)METHOXY)CARBONYLAMINO)-20-(2-AMINO-2-OXOETHYL)-8,11-BIS(4-AMINOBUTYL)-2,5,14-TRIS(3-GUANIDINOPROPYL)-26-(4-HYDROXYBENZYL)-23,23-DIMETHYL-4,7,10,13,16,19,22,25,28-NONAOXO-3,6,9,12,15,18,21,24,27-NONAAZADOTRIACONTANE-1,32-DIOIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JSNUYAADUYCYNR-XKIFMCPMSA-N
Smiles CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC2c3ccccc3c4ccccc24)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI
InChI=1S/C69H104N22O17/c1-69(2,91-62(103)51(34-38-23-25-39(92)26-24-38)88-61(102)49(27-28-55(95)96)90-68(107)108-37-44-42-16-5-3-14-40(42)41-15-4-6-17-43(41)44)64(106)89-52(35-53(72)93)56(97)82-36-54(94)83-45(20-11-31-79-65(73)74)57(98)84-46(18-7-9-29-70)58(99)85-47(19-8-10-30-71)59(100)86-48(21-12-32-80-66(75)76)60(101)87-50(63(104)105)22-13-33-81-67(77)78/h3-6,14-17,23-26,44-52,92H,7-13,18-22,27-37,70-71H2,1-2H3,(H2,72,93)(H,82,97)(H,83,94)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,102)(H,89,106)(H,90,107)(H,91,103)(H,95,96)(H,104,105)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C69H104N22O17
Molecular Weight 1513.7

Cross References

Resources Reference
ChEMBL CHEMBL2296607
PubChem 76327594
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