CAS 155030-63-0|emodepside|Emodepside|(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,...

General Information

Structure

Molecular Formula

C₆₀H₉₀N₆O₁₄

Molecular Mass

1119.3884

Exact Mass

1118.65150159

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

18.284039

H Acceptors

H Donor

LogD (pH = 5.5)

7.627317

LogD (pH = 7.4)

7.627374

Log P

7.6273746

Molar Refractivity

301.1054

Polarizability

117.79335

Polar Surface Area

211.38

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

emodepside

Synonyms

Emodepside

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

Names and Identifiers

Registration numbers

Chemspider ID

5293825

PubChem CID

6918632

Unique Ingredient Identifier

YZ647Y5GC9

Wikipedia Title

Emodepside

CAS Number

155030-63-0