
 CHEMBL3219777

176186  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3219777

>  <PubChem CID>
89702731

>  <Formula>
C64H90F2N10O10

>  <Molecular Weight>
1197.481000

>  <IUPAC Name>
N-[(1S)-1-[4-[[2-[2-[7-[[2-[2-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-2-oxoethoxy]acetyl]amino]heptylamino]-2-oxoethoxy]acetyl]amino]phenyl]-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-4,4-difluorocyclohexane-1-carboxamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
7

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=C(C=C4)NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)NC5CCC6(C7CC8=C9C6(C5OC9=C(C=C8)O)CCN7CC1CC1)O)NC(=O)C1CCC(CC1)(F)F)C(C)C

>  <Isomeric SMILES>
CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC=C(C=C4)NC(=O)COCC(=O)NCCCCCCCNC(=O)COCC(=O)N[C@@H]5CC[C@]6([C@H]7CC8=C9[C@]6([C@H]5OC9=C(C=C8)O)CCN7CC1CC1)O)NC(=O)C1CCC(CC1)(F)F)C(C)C

>  <InChI Std. ID>
InChI=1S/C64H90F2N10O10/c1-39(2)60-73-72-40(3)76(60)48-32-46-16-17-47(33-48)75(46)29-22-49(71-61(82)43-19-23-62(65,66)24-20-43)42-11-14-45(15-12-42)69-55(80)37-84-35-53(78)67-27-7-5-4-6-8-28-68-54(79)36-85-38-56(81)70-50-21-25-64(83)52-31-44-13-18-51(77)58-57(44)63(64,59(50)86-58)26-30-74(52)34-41-9-10-41/h11-15,18,39,41,43,46-50,52,59,77,83H,4-10,16-17,19-38H2,1-3H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,82)/t46?,47?,48?,49-,50+,52+,59-,63-,64+/m0/s1

>  <InChI Key>
BAVVASQPMQMZER-XJSRWQIGSA-N

