3-keto-N-aminoethylaminoethylcaproyldihydrocinnamoyl cyclopamine

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 17
Total Number of Articles : 14
PubChem 16760383
Molecular Formula

C44H63N3O4

SMILES

C[C@@H]1C2[C@@H](CC(CN2CCNC(=O)CCCCCNC(=O)CCC3=CC=CC=C3)C)OC14CCC5C6CC=C7CC(=O)CCC7(C6CC5=C4C)C

InChI

InChI=1S/C44H63N3O4/c1-29-25-39-42(47(28-29)24-23-46-40(49)13-9-6-10-22-45-41(50)17-14-32-11-7-5-8-12-32)31(3)44(51-39)21-19-35-36-16-15-33-26-34(48)18-20-43(33,4)38(36)27-37(35)30(44)2/h5,7-8,11-12,15,29,31,35-36,38-39,42H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49)/t29?,31-,35?,36?,38?,39-,42?,43?,44?/m1/s1

synonyms
  • KAAD-Cyclopamine
  • Cyclopamine-KAAD
  • 306387-90-6
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Properties
Property Value
MW 698.0 g/mol
HBD 2
HBA 5
Rotatable Bond Count 12
Exact Mass 697.48185750 g/mol
Monoisotopic Mass 697.48185750 g/mol
Heavy Atom Count 51
Isotope Atom Count 0
Atom Stereo Count 9
Covalent Unit Count 1
Complexity 1370
xlogp 5.2
Topological Polar Surface Area 87.7