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Emodepside Impurity 1

CAT: 1299-RM-E131501-02Size: 25 mgDry Ice: NoHazardous: No
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CAS Number
155030-65-2
Synonyms
(3S,6R,9S,12R,15S,18R,21S,24R) -3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis (4-nitrobenzyl) -1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone
Molecular Formula
C52H74N6O16
Molecular Weight
1039.17
Target Alternative Name
Emodepside
Product Name Synonym
(3S,6R,9S,12R,15S,18R,21S,24R) -3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis (4-nitrobenzyl) -1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone

Chemical Information

(3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-nitrobenzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone
CAS Number155030-65-2
PubChem CID15308597
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-nitrophenyl)methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
Molecular FormulaC52H74N6O16
Molecular Weight1039.2
XLogP9.1
Topological Polar Surface Area278
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count74
Formal Charge0
Complexity1830
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)[N+](=O)[O-])CC(C)C)C)C)CC(C)C)C)CC3=CC=C(C=C3)[N+](=O)[O-])CC(C)C)C
InChI
InChI=1S/C52H74N6O16/c1-29(2)23-39-49(63)71-33(9)45(59)53(11)42(26-32(7)8)52(66)74-44(28-36-17-21-38(22-18-36)58(69)70)48(62)56(14)40(24-30(3)4)50(64)72-34(10)46(60)54(12)41(25-31(5)6)51(65)73-43(47(61)55(39)13)27-35-15-19-37(20-16-35)57(67)68/h15-22,29-34,39-44H,23-28H2,1-14H3/t33-,34-,39+,40+,41+,42+,43-,44-/m1/s1
InChIKey
ZWELWZMYXTVRDR-SXHRJUGISA-N
Chemical Structure
2D Structure
2D structure of (3S,6R,9S,12R,15S,18R,21S,24R)-3,9,15,21-tetraisobutyl-4,6,10,16,18,22-hexamethyl-12,24-bis(4-nitrobenzyl)-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octaone
CAS: 155030-65-2
CID: 15308597
Formula: C52H74N6O16
MW: 1039.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1039.2
XLogP39.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass1038.51613029
Monoisotopic Mass1038.51613029
Topological Polar Surface Area278 Ų
Heavy Atom Count74
Formal Charge0
Complexity1830
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

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