
 CID 102096776

199206  0  0  0  0  0  0  0  0999 V2000
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101102  1  0  0  0
101193  1  0  0  0
102103  1  0  0  0
102194  1  0  0  0
103108  1  0  0  0
103104  2  0  0  0
104105  1  0  0  0
104195  1  0  0  0
105106  2  0  0  0
105196  1  0  0  0
106107  1  0  0  0
106197  1  0  0  0
107108  2  0  0  0
107198  1  0  0  0
109199  1  0  0  0
M  END

>  <Chemical Name>
CID 102096776

>  <PubChem CID>
102096776

>  <Formula>
C71H90N20O15S3

>  <Molecular Weight>
1559.806000

>  <IUPAC Name>
(2S,5S,8S,11S,14R,19R,22S,25S,28S,34S)-19-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-11-benzyl-34-(3-carbamimidamidopropyl)-3,6,9,12,20,23,26,36-octahydroxy-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]-5-(2-hydroxy-2-iminoethyl)-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8,25-dimethyl-32-oxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriaconta-3,6,9,12,20,23,26,35-octaene-14-carboximidic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
22

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
CC1C(=NC2CSCC(=O)N(CC(N=C2O)CCCNC(=N)N)C(C(=NC(C(=NC(C(=NC(C(=NC(CSSCC(C(=NC(C(=N1)O)CC3=CN=CN3)O)N=C(C(CC4=CC=C(C=C4)O)N)O)C(=NC(CC5=CC=C(C=C5)O)C(=N)O)O)O)CC6=CC=CC=C6)O)C)O)CC(=N)O)O)CC7=CNC8=CC=CC=C87)O

>  <Isomeric SMILES>
C[C@H]1C(=N[C@@H]2CSCC(=O)N(C[C@@H](N=C2O)CCCNC(=N)N)[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@@H](CSSC[C@@H](C(=N[C@H](C(=N1)O)CC3=CN=CN3)O)N=C([C@H](CC4=CC=C(C=C4)O)N)O)C(=N[C@@H](CC5=CC=C(C=C5)O)C(=N)O)O)O)CC6=CC=CC=C6)O)C)O)CC(=N)O)O)CC7=CNC8=CC=CC=C87)O

>  <InChI Std. ID>
InChI=1S/C71H90N20O15S3/c1-37-61(97)85-51(25-39-9-4-3-5-10-39)66(102)90-56(68(104)84-50(60(74)96)24-41-16-20-46(93)21-17-41)34-109-108-33-55(89-63(99)48(72)23-40-14-18-45(92)19-15-40)69(105)86-52(27-44-30-77-36-80-44)64(100)81-38(2)62(98)88-54-32-107-35-59(95)91(31-43(83-67(54)103)11-8-22-78-71(75)76)57(26-42-29-79-49-13-7-6-12-47(42)49)70(106)87-53(28-58(73)94)65(101)82-37/h3-7,9-10,12-21,29-30,36-38,43,48,50-57,79,92-93H,8,11,22-28,31-35,72H2,1-2H3,(H2,73,94)(H2,74,96)(H,77,80)(H,81,100)(H,82,101)(H,83,103)(H,84,104)(H,85,97)(H,86,105)(H,87,106)(H,88,98)(H,89,99)(H,90,102)(H4,75,76,78)/t37-,38-,43-,48-,50-,51-,52-,53-,54+,55-,56-,57-/m0/s1

>  <InChI Key>
APKRYKHCQYCPOP-GWRXOYJXSA-N

