44575539
  -OEChem-04192416382D

 74 81  0     1  0  0  0  0  0999 V2000
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    9.0876   -2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
44575539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAEgAAAWLAAAA8eIEABYsAAFixQAAAHgAQAAAADnzhmAYzwIPABACIAiVSUACCAAAhAgAIiIAIZMiKICLAkZGHIAhu1wPYyaeQ0PMPgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyl-2-oxiranyl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]-1-hexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-1-[(2<I>S</I>,6<I>R</I>,14<I>R</I>,22<I>R</I>,25<I>S</I>)-25-[(2<I>R</I>)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.0<SUP>2,6</SUP>.0<SUP>6,22</SUP>.0<SUP>7,12</SUP>.0<SUP>14,22</SUP>.0<SUP>16,21</SUP>]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-1-[(2S,6R,14R,22R,25S)-25-[(2R)-3,3-dimethyloxiran-2-yl]-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3/b6-5+,15-7+/t26-,27+,28+,29+,31-,32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZFSMUXVAYCHFO-RPCCRITPSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
508.28382640

> <PUBCHEM_MOLECULAR_FORMULA>
C32H36N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
508.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)N1CCC23C1N4CCC25C(NC6=CC=CC=C36)N(C7=CC=CC(=C57)C4C8C(O8)(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.28382640

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
10  40  6
12  17  8
12  20  8
14  45  5
16  22  8
16  24  8
17  23  8
18  48  6
20  25  8
22  31  8
23  30  8
24  32  8
25  30  8
31  33  8
32  33  8
7  11  6
8  13  6
9  39  5

$$$$