(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-yl)phenyl]methyl})-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

• ChemBase ID: 130504
• Molecular Formular: C60H90N6O14
• Molecular Mass: 1119.3884
• Monoisotopic Mass: 1118.65150159
• SMILES: O=C1N(C)[C@H](C(=O)O[C@@H](C(=O)N(C)[C@@H](C(=O)O[C@@H](C(=O)N(C)[C@@H](C(=O)O[C@@H](C(=O)N(C)[C@H](C(=O)O[C@@H]1Cc1ccc(N2CCOCC2)cc1)CC(C)C)C)CC(C)C)Cc1ccc(N2CCOCC2)cc1)CC(C)C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1C(=O)O[C@H](Cc2ccc(cc2)N2CCOCC2)C(=O)N(C)[C@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C)CC(C)C)C)Cc1ccc(cc1)N1CCOCC1)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

NAMES AND DATABASE IDS

Names

• 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-yl)phenyl]methyl})-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone
• IUPAC Traditional name: emodepside
• Synonyms: Emodepside

Database IDs

• CAS Number: 155030-63-0
• PubChem SID: 162224783
• PubChem CID: 6918632
• Chemspider ID: 5293825
• Unique Ingredient Identifier: YZ647Y5GC9
• Wikipedia Title: Emodepside

CALCULATED PROPERTIES

• Acid pKa: 18.284039
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 7.627317
• LogD (pH = 7.4): 7.627374
• Log P: 7.6273746
• Molar Refractivity: 301.1054 cm^3
• Polarizability: 117.79335 Å^3
• Polar Surface Area: 211.38 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false