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Small molecule Experimental

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Chemistry

Mol. Mass

1119.41

ALogP

Rule of 5

Rule of 3

Missing data

Details

SMILES: CC(C)C[C@@H]1N(C)C(=O)[C@@H](Cc2ccc(cc2)N3CCOCC3)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc4ccc(cc4)N5CCOCC5)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC1=O
InChIKey: ZMQMTKVVAMWKNY-YSXLEBCMSA-N
InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1
Chirality: Single Stereoisomer
Inorganic: No
Polymer: No

Sources

CHEMBL2104404 ChEMBL
emodepside

Emodepside Wikipedia

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