
 BDBM50287884

206210  0  0  0  0  0  0  0  0999 V2000
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 97 98  1  0  0  0
 97196  1  0  0  0
 97197  1  0  0  0
 98 99  1  0  0  0
 98198  1  0  0  0
 98199  1  0  0  0
 99101  1  0  0  0
 99100  2  0  0  0
101200  1  0  0  0
102103  1  0  0  0
102201  1  0  0  0
103105  1  0  0  0
103104  2  0  0  0
105106  1  0  0  0
105202  1  0  0  0
105203  1  0  0  0
106107  1  0  0  0
106204  1  0  0  0
106205  1  0  0  0
107109  1  0  0  0
107108  2  0  0  0
109206  1  0  0  0
M  END

>  <Chemical Name>
BDBM50287884

>  <PubChem CID>
77282209

>  <Formula>
C73H97N15O21

>  <Molecular Weight>
1520.663000

>  <IUPAC Name>


>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
19

>  <Hydrogen Bond Acceptors>
22

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC3=CN=CN3)NC(=O)C(C)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CCC(=O)O

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C73H97N15O21/c1-9-39(6)62(72(107)86-55(73(108)109)30-44-33-75-48-18-14-13-17-47(44)48)87-57(91)35-76-65(100)54(32-60(96)97)84-68(103)50(27-37(2)3)82-70(105)53(31-45-34-74-36-77-45)81-63(98)40(7)79-67(102)51(28-42-15-11-10-12-16-42)83-69(104)52(29-43-19-21-46(89)22-20-43)85-71(106)61(38(4)5)88-64(99)41(8)78-66(101)49(23-25-58(92)93)80-56(90)24-26-59(94)95/h10-22,33-34,36-41,49-55,61-62,75,89H,9,23-32,35H2,1-8H3,(H,74,77)(H,76,100)(H,78,101)(H,79,102)(H,80,90)(H,81,98)(H,82,105)(H,83,104)(H,84,103)(H,85,106)(H,86,107)(H,87,91)(H,88,99)(H,92,93)(H,94,95)(H,96,97)(H,108,109)/t39-,40-,41-,49-,50-,51-,52-,53-,54-,55-,61-,62-/m0/s1

>  <InChI Key>
ARWXYGYFYAGVTR-XUDDDVGMSA-N

