3,9-bis((ethylthio)methyl)-K-252a

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 31
Total Number of Articles : 36
PubChem 9917013
Molecular Formula

C33H33N3O5S2

SMILES

CCSCC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=C(C=C(C=C6)CSCC)C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O

InChI

InChI=1S/C33H33N3O5S2/c1-5-42-15-17-7-9-22-19(11-17)26-27-21(14-34-30(27)37)25-20-12-18(16-43-6-2)8-10-23(20)36-29(25)28(26)35(22)24-13-33(39,31(38)40-4)32(36,3)41-24/h7-12,24,39H,5-6,13-16H2,1-4H3,(H,34,37)/t24-,32+,33+/m1/s1

synonyms
  • CEP-1347
  • 156177-65-0
  • 3,9-Bis((ethylthio)methyl)-K-252a
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Properties
Property Value
MW 615.8 g/mol
HBD 2
HBA 7
Rotatable Bond Count 8
Exact Mass 615.18616351 g/mol
Monoisotopic Mass 615.18616351 g/mol
Heavy Atom Count 43
Isotope Atom Count 0
Atom Stereo Count 3
Covalent Unit Count 1
Complexity 1150
xlogp 4.4
Topological Polar Surface Area 145