14430290
  -OEChem-04292400112D

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M  END
> <PUBCHEM_COMPOUND_CID>
14430290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//AAAAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAFgB9AAAHgAQCAAADSzhngY/zvPMEgCoAzX3XACCgCAxIiAI2KG+bJiKdvbCkbOUcAhu9xPY2Cec2/KOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-isopropyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-1-oxo-2-[[oxo-[1-[oxo-(5-oxo-2-pyrrolidinyl)methyl]-2-pyrrolidinyl]methyl]amino]propyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.0<SUP>17,22</SUP>]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxidanylidenepyrrolidin-2-yl)carbonylpyrrolidin-2-yl]carbonylamino]propanoyl]amino]-3,6,9,12-tetrakis(oxidanylidene)-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-(4-hydroxyphenyl)-2-[(1-pyroglutamoylprolyl)amino]propanoyl]amino]-5-isopropyl-3,6,9,12-tetraketo-11-methylol-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H51N9O12/c1-21(2)34-39(59)43-18-33(55)45-29(20-52)37(57)47-28(42(62)63)17-23-19-51(30-7-4-3-6-25(23)30)35(40(60)48-34)49-36(56)27(16-22-9-11-24(53)12-10-22)46-38(58)31-8-5-15-50(31)41(61)26-13-14-32(54)44-26/h3-4,6-7,9-12,19,21,26-29,31,34-35,52-53H,5,8,13-18,20H2,1-2H3,(H,43,59)(H,44,54)(H,45,55)(H,46,58)(H,47,57)(H,48,60)(H,49,56)(H,62,63)

> <PUBCHEM_IUPAC_INCHIKEY>
IPOLXDNCMOVXCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
873.36571810

> <PUBCHEM_MOLECULAR_FORMULA>
C42H51N9O12

> <PUBCHEM_MOLECULAR_WEIGHT>
873.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)O)CO

> <PUBCHEM_CACTVS_TPSA>
307

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
873.36571810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
7

> <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>
16  36  8
16  39  8
34  17  3
22  28  3
26  27  3
31  33  3
36  38  8
36  46  8
37  38  8
37  39  8
38  47  8
40  48  8
40  49  8
43  44  3
45  55  3
46  51  8
47  52  8
48  56  8
49  57  8
51  52  8
56  60  8
57  60  8
59  63  3

$$$$
