
 CHEMBL1834902

102114  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1834902

>  <PubChem CID>
56679793

>  <Formula>
C42H49N3O8

>  <Molecular Weight>
723.867000

>  <IUPAC Name>
(4R,4aS,7S,7aR,12bS)-7-[(2'R,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)O)C=NC(O6)C8(CCC9(C1CC2=C3C9(C8OC3=C(C=C2)O)CCN1CC1CC1)O)O

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5[C@@]6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C=N[C@H](O6)[C@@]8(CC[C@]9([C@H]1CC2=C3[C@]9([C@H]8OC3=C(C=C2)O)CCN1CC1CC1)O)O

>  <InChI Std. ID>
InChI=1S/C42H49N3O8/c46-26-7-5-24-17-28-41(49)11-9-37(34-38(41,30(24)32(26)51-34)13-15-44(28)19-22-1-2-22)21-43-36(53-37)40(48)10-12-42(50)29-18-25-6-8-27(47)33-31(25)39(42,35(40)52-33)14-16-45(29)20-23-3-4-23/h5-8,21-23,28-29,34-36,46-50H,1-4,9-20H2/t28-,29-,34+,35-,36-,37-,38+,39+,40+,41-,42-/m1/s1

>  <InChI Key>
ASLJLOBODNWHRX-TVATVUHRSA-N

