chempirical

Emodepside

C60H90N6O14CAS 155030-63-01119.41 g/mol

Open in Covalent MOL file
ONOOONOOONOOONOONONO
AmideEsterEtherLactamLactoneTertiary amine

Properties

Molecular formula
C60H90N6O14
Molar mass
1119.41 g/mol
Exact mass
1118.6515 Da
logP
5.34Crippen estimate
Polar surface area
211.4 Ų
H-bond donors / acceptors
0 / 16
Rotatable bonds
14
Stereocentres
R, S, R, S, R, S, R, Sin SMILES atom order

Identifiers

CAS number
155030-63-0
SMILES
C[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)CC2=CC=C(C=C2)N3CCOCC3)CC(C)C)C)C)CC(C)C)C)CC4=CC=C(C=C4)N5CCOCC5)CC(C)C)C
InChIKey
ZMQMTKVVAMWKNY-YSXLEBCMSA-N
InChI
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Emodepside

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4′-Morpholinoacetophenone39910-98-034 % similar 2-(Dimethylamino)-2-(4-methylbenzyl)-1-[(4-morpholin-4-yl)phenyl]-1-butanone119344-86-433 % similar Irgacure 369119313-12-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook