3035225
  -OEChem-08092309012D

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M  END
> <PUBCHEM_COMPOUND_CID>
3035225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1810

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAFgB8AAAHgQQCAAADTzl3gaywfPJkgqoAyVyVEDK0iBhCjAImbG4ZJgLcPrg0bGUYAhmlgD5yAe/ncKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[13-(2,3-dihydroxy-1-methyl-propyl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27&lambda;<SUP>4</SUP>-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0<SUP>6,10</SUP>.0<SUP>18,26</SUP>.0<SUP>19,24</SUP>]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[13-[3,4-bis(oxidanyl)butan-2-yl]-34-butan-2-yl-8-oxidanyl-2,5,11,14,27,30,33,36,39-nonakis(oxidanylidene)-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[13-(2,3-dihydroxy-1-methyl-propyl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaketo-34-sec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)

> <PUBCHEM_IUPAC_INCHIKEY>
BOHCOUQZNDPURZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
902.35925299

> <PUBCHEM_MOLECULAR_FORMULA>
C39H54N10O13S

> <PUBCHEM_MOLECULAR_WEIGHT>
903.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=CC=CC=C5N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=CC=CC=C5N3

> <PUBCHEM_CACTVS_TPSA>
380

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
902.35925299

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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>
1000

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  45  3
19  44  8
19  49  8
27  2  3
25  26  3
31  35  3
32  37  3
33  36  3
38  39  3
41  45  3
42  44  8
42  47  8
47  49  8
47  52  8
49  53  8
34  5  3
50  62  3
51  58  3
52  59  8
53  60  8
59  60  8

$$$$
