
 BDBM82467

205210  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM82467

>  <PubChem CID>
91898461

>  <Formula>
C73H99N15O18

>  <Molecular Weight>
1474.682000

>  <IUPAC Name>
(14R,20S,23R,26R,29R,32R)-2,17-bis(4-aminobutyl)-5-(2-amino-2-oxoethyl)-8,11-dibenzyl-20,26-bis[(1S)-1-hydroxyethyl]-29-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,38-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazacyclooctatriacontane-32-carboxylic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
20

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)C(=O)O)CO)C(C)O)CC6=CC=C(C=C6)O)O

>  <Isomeric SMILES>
C[C@@H]([C@@H]1C(=O)N[C@@H](C(=O)N[C@H](CCCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=C(C=C2)O)[C@H](C)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CC(=O)N)CCCCN)C(=O)O)CO)O

>  <InChI Std. ID>
InChI=1S/C73H99N15O18/c1-41(90)61-71(103)85-55(36-45-28-30-47(92)31-29-45)69(101)88-62(42(2)91)72(104)86-58(40-89)70(102)80-52(73(105)106)26-10-5-11-27-60(94)78-50(24-14-16-32-74)63(95)84-57(38-59(76)93)68(100)82-53(34-43-18-6-3-7-19-43)65(97)81-54(35-44-20-8-4-9-21-44)66(98)83-56(37-46-39-77-49-23-13-12-22-48(46)49)67(99)79-51(64(96)87-61)25-15-17-33-75/h3-4,6-9,12-13,18-23,28-31,39,41-42,50-58,61-62,77,89-92H,5,10-11,14-17,24-27,32-38,40,74-75H2,1-2H3,(H2,76,93)(H,78,94)(H,79,99)(H,80,102)(H,81,97)(H,82,100)(H,83,98)(H,84,95)(H,85,103)(H,86,104)(H,87,96)(H,88,101)(H,105,106)/t41-,42-,50?,51?,52+,53?,54?,55+,56+,57?,58+,61-,62+/m0/s1

>  <InChI Key>
HTEPNQQGQXAYEW-RDULDWFGSA-N

