88930714
  -OEChem-08092309032D

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M  END
> <PUBCHEM_COMPOUND_CID>
88930714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
20

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWLAAAAwYMGDBYgAAFixVAAAHgQQAAAADCzh2AYyxoPABASoAjVzVACCCAAlIgAIiIE+7MgPZjrE9ZuXOarm1hna6ce6/PvOIEADQgACQABAgAaEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanyl-propyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-mercapto-2-methylpropyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(12<I>a</I><I>S</I>)-9-[[3-[[(12<I>a</I><I>S</I>)-8-methoxy-6-oxo-11,12,12<I>a</I>,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12<I>a</I>,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanylpropyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxidanylidene-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-(2-methyl-2-sulfanyl-propyl)amino]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(12aS)-9-[3-[[(12aS)-6-keto-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-mercapto-2-methyl-propyl)-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]benzyl]oxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H59N5O9S/c1-53(2,68)33-56(14-15-64-18-19-65-17-16-61-3)38-21-34(31-66-49-27-43-41(25-47(49)62-4)51(59)57-39(29-54-43)23-36-10-6-8-12-45(36)57)20-35(22-38)32-67-50-28-44-42(26-48(50)63-5)52(60)58-40(30-55-44)24-37-11-7-9-13-46(37)58/h6-13,20-22,25-29,39-40,55,68H,14-19,23-24,30-33H2,1-5H3/t39-,40-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOKWDOLZCMETIJ-ZAQUEYBZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
941.40334965

> <PUBCHEM_MOLECULAR_FORMULA>
C53H59N5O9S

> <PUBCHEM_MOLECULAR_WEIGHT>
942.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=CC4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NCC8CC9=CC=CC=C9N8C7=O)OC)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CN(CCOCCOCCOC)C1=CC(=CC(=C1)COC2=C(C=C3C(=C2)N=C[C@@H]4CC5=CC=CC=C5N4C3=O)OC)COC6=C(C=C7C(=C6)NC[C@@H]8CC9=CC=CC=C9N8C7=O)OC)S

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
941.40334965

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  69  6
19  20  8
19  24  8
20  25  8
22  23  8
22  29  8
23  30  8
24  26  8
25  27  8
26  27  8
28  77  6
29  35  8
30  34  8
32  33  8
32  38  8
33  39  8
34  35  8
38  45  8
39  46  8
40  41  8
40  49  8
41  52  8
45  46  8
47  51  8
47  54  8
48  51  8
48  56  8
49  57  8
52  55  8
53  54  8
53  56  8
55  57  8

$$$$
