12082078
  -OEChem-04232403502D

117120  0     1  0  0  0  0  0999 V2000
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   11.5263    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 58117  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12082078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1380

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAAAAAADTzhmAYyCIMABACIAiHSGAICAAAgAAAIiAHIAIgKIDKAkTWHIAAkhgCYiAeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-[(1S)-1-methylpropyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6R,9S,12R,15S,18R)-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-3,9,15-tris(phenylmethyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>,18<I>R</I>)-3,9,15-tribenzyl-6-[(2<I>S</I>)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <PUBCHEM_IUPAC_NAME>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6R,9S,12R,15S,18R)-6-[(2S)-butan-2-yl]-4,10,16-trimethyl-3,9,15-tris(phenylmethyl)-12,18-di(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diisopropyl-4,10,16-trimethyl-18-[(1S)-1-methylpropyl]-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H59N3O9/c1-10-31(6)40-43(52)49(9)36(27-33-22-16-12-17-23-33)45(54)57-38(29(2)3)41(50)47(7)35(26-32-20-14-11-15-21-32)44(53)56-39(30(4)5)42(51)48(8)37(46(55)58-40)28-34-24-18-13-19-25-34/h11-25,29-31,35-40H,10,26-28H2,1-9H3/t31-,35-,36-,37-,38+,39+,40+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JQUGYVKOYKGIRB-PGVJVUNISA-N

> <PUBCHEM_XLOGP3_AA>
8.8

> <PUBCHEM_EXACT_MASS>
797.42513047

> <PUBCHEM_MOLECULAR_FORMULA>
C46H59N3O9

> <PUBCHEM_MOLECULAR_WEIGHT>
798.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
140

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
797.42513047

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
13  24  5
14  60  5
15  25  6
16  26  5
17  22  5
19  23  6
21  31  5
40  44  8
40  45  8
41  46  8
41  47  8
43  48  8
43  49  8
44  50  8
45  51  8
46  52  8
47  53  8
48  54  8
49  55  8
50  56  8
51  56  8
52  57  8
53  57  8
54  58  8
55  58  8

$$$$
