
 CHEMBL610002

104117  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL610002

>  <PubChem CID>
46877614

>  <Formula>
C47H48N2O7

>  <Molecular Weight>
752.908000

>  <IUPAC Name>


>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C(C8=C(O6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1)C1=CC=CC=C1

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C(C8=C(O6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1)C1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C47H48N2O7/c50-31-12-10-27-18-33-46(52)20-29-35(26-4-2-1-3-5-26)30-21-47(53)34-19-28-11-13-32(51)41-37(28)45(47,15-17-49(34)23-25-8-9-25)43(56-41)39(30)54-38(29)42-44(46,36(27)40(31)55-42)14-16-48(33)22-24-6-7-24/h1-5,10-13,24-25,33-35,42-43,50-53H,6-9,14-23H2/t33-,34-,42+,43+,44+,45+,46-,47-/m1/s1

>  <InChI Key>
AKPAHSIBCCFBBS-BHVVMNDNSA-N

