
 CHEMBL2021594

 92104  0  0  0  0  0  0  0  0999 V2000
    2.3158   -5.3694    3.4202 C   0  0  0  0  0
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    8.7878    1.7041    7.1618 H   0  0  0  0  0
    7.0979    2.0594    7.7333 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2021594

>  <PubChem CID>
70681328

>  <Formula>
C40H43N3O6

>  <Molecular Weight>
661.799000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@@H]9[C@]12CCN([C@H]([C@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1

>  <InChI Std. ID>
InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28+,35+,36-,37+,38-,39-,40+

>  <InChI Key>
APSUXPSYBJVPPS-XFPGJURKSA-N

