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M  END
> <PUBCHEM_COMPOUND_CID>
171378447

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
3860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
27

> <PUBCHEM_CACTVS_HBOND_DONOR>
16

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
37

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gAAAAAAAAAAAAAAAABIAAAAAAAwYMGCAAAaIACBUAAAHgAQCAAAD3zhmAYzCILABgCoAqHSOAKCAACkAAAJiIHIDMiLdj6AvT2XcQhn9gObqYf/7fzPgAAAAAAAAABCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2R,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-20-[4-[[4-[(1R)-1-[(S)-benzamido(phenyl)methyl]-2-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-2-oxo-ethoxy]-4-oxo-butanoyl]amino]butyl]-8-(3-guanidinopropyl)-17-isobutyl-14-methyl-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2R,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-20-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-1,4-dioxobutyl]amino]butyl]-8-(3-carbamimidamidopropyl)-14-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>R</I>,8<I>S</I>,11<I>S</I>,14<I>S</I>,17<I>S</I>,20<I>S</I>)-11-(4-aminobutyl)-20-[4-[[4-[(1<I>S</I>,2<I>R</I>)-1-benzamido-3-[[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,15<I>S</I>)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0<SUP>3,10</SUP>.0<SUP>4,7</SUP>]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-14-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2R,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-20-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxy-4-oxobutanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-14-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2R,8S,11S,14S,17S,20S)-11-(4-azanylbutyl)-20-[4-[[4-[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-10,14,17,17-tetramethyl-1,9-bis(oxidanyl)-11-oxidanylidene-2-(phenylcarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxidanylidene-1-phenyl-propan-2-yl]oxy-4-oxidanylidene-butanoyl]amino]butyl]-8-(3-carbamimidamidopropyl)-14-methyl-17-(2-methylpropyl)-3,6,9,12,15,18,21-heptakis(oxidanylidene)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2R,8S,11S,14S,17S,20S)-11-(4-aminobutyl)-20-[4-[[4-[(1R)-1-[(S)-benzamido(phenyl)methyl]-2-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetoxy-2-benzoyloxy-1,9-dihydroxy-11-keto-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-2-keto-ethoxy]-4-keto-butanoyl]amino]butyl]-8-(3-guanidinopropyl)-17-isobutyl-3,6,9,12,15,18,21-heptaketo-14-methyl-1,4,7,10,13,16,19-heptazacycloheneicos-2-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C84H113N13O25/c1-44(2)38-55-77(113)94-54(76(112)96-56(39-62(103)104)73(109)90-42-61(102)92-52(32-23-37-89-80(86)87)75(111)93-53(30-19-21-35-85)74(110)91-46(4)71(107)95-55)31-20-22-36-88-60(101)33-34-63(105)120-67(65(49-24-13-10-14-25-49)97-72(108)50-26-15-11-16-27-50)79(115)119-57-41-84(116)70(121-78(114)51-28-17-12-18-29-51)68-82(9,58(100)40-59-83(68,43-117-59)122-48(6)99)69(106)66(118-47(5)98)64(45(57)3)81(84,7)8/h10-18,24-29,44,46,52-59,65-68,70,100,116H,19-23,30-43,85H2,1-9H3,(H,88,101)(H,90,109)(H,91,110)(H,92,102)(H,93,111)(H,94,113)(H,95,107)(H,96,112)(H,97,108)(H,103,104)(H4,86,87,89)/t46-,52-,53-,54-,55-,56+,57-,58-,59+,65-,66+,67+,68-,70-,82+,83-,84+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXSIVEWKRFKUHY-XQBHGHMISA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
1703.79705614

> <PUBCHEM_MOLECULAR_FORMULA>
C84H113N13O25

> <PUBCHEM_MOLECULAR_WEIGHT>
1704.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCCNC(=N)N)CC(=O)O)CCCCNC(=O)CCC(=O)OC(C(C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C(=O)OC4CC5(C(C6C(C(CC7C6(CO7)OC(=O)C)O)(C(=O)C(C(=C4C)C5(C)C)OC(=O)C)C)OC(=O)C8=CC=CC=C8)O)CC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCNC(=N)N)CC(=O)O)CCCCNC(=O)CCC(=O)O[C@H]([C@H](C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C(=O)O[C@H]4C[C@]5([C@H]([C@H]6[C@@]([C@H](C[C@@H]7[C@]6(CO7)OC(=O)C)O)(C(=O)[C@@H](C(=C4C)C5(C)C)OC(=O)C)C)OC(=O)C8=CC=CC=C8)O)CC(C)C

> <PUBCHEM_CACTVS_TPSA>
585

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1703.79705614

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
122

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
107  109  5
112  114  5
113  116  5
65  13  5
40  2  5
69  26  5
43  3  5
39  123  5
44  4  6
41  52  6
42  124  5
45  5  6
53  6  6
64  67  8
64  68  8
67  70  8
68  71  8
70  72  8
71  72  8
73  75  8
73  76  8
75  79  8
76  80  8
79  83  8
54  8  5
80  83  8
81  84  8
81  85  8
84  87  8
85  88  8
87  89  8
88  89  8
94  93  5
97  99  5
98  100  6

$$$$
