Emodepside

C₆₀H₉₀N₆O₁₄CAS 155030-63-01119.41 g/mol

Open in Covalent MOL file

Amide Ester Ether Lactam Lactone Tertiary 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 Å²
H-bond donors / acceptors: 0 / 16
Rotatable bonds: 14
Stereocentres: R, S, R, S, R, S, R, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed11.1% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure92.6% of notifiers
H400 Very toxic to aquatic life92.6% of notifiers
H410 Very toxic to aquatic life with long lasting effects96.3% of notifiers

Aggregated from 27 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P273, P301+P317, P319, P330, P391, P501

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

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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