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Emodepside

CAT: 0926-FE157034-05Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-FE157034-05Size:1000 mg
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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
Molecular Formula
C60H90N6O14
Molecular Weight
1,119.39 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Emodepside

Emodepside is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used with praziquantel for the treatment and control of hookworm, roundworm and tapeworm infections in cats. It has a role as an antinematodal drug. It is a semisynthetic derivative and a cyclooctadepsipeptide.

CAS Number155030-63-0
PubChem CID6918632
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[(4-morpholin-4-ylphenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Molecular FormulaC60H90N6O14
Molecular Weight1119.4
XLogP9
Topological Polar Surface Area211
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Heavy Atom Count80
Formal Charge0
Complexity1900
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
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
InChIKey
ZMQMTKVVAMWKNY-YSXLEBCMSA-N
Chemical Structure
2D Structure
2D structure of Emodepside
CAS: 155030-63-0
CID: 6918632
Formula: C60H90N6O14
MW: 1119.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1119.4
XLogP39
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count14
Exact Mass1118.65150157
Monoisotopic Mass1118.65150157
Topological Polar Surface Area211 Ų
Heavy Atom Count80
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
E078-25MGEmodepside
CS-T-103411Emodepside-d6
A20377-2Emodepside 2mg
RM-E131503-01Emodepside Impurity 3 (Emodepside N-Oxide)
A20377-10Emodepside 10mg
AR-E09669-01Emodepside-d12
A20377-100Emodepside 100mg

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