68115949
  -OEChem-05102401522D

 65 66  0     1  0  0  0  0  0999 V2000
    8.4384   -2.6247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   -0.8926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7493   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    3.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7262    1.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5633    4.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0228    4.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
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 14  4  1  1  0  0  0
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 15  9  1  1  0  0  0
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  9 48  1  0  0  0  0
 28 10  1  6  0  0  0
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 10 59  1  0  0  0  0
 31 11  1  1  0  0  0
 11 64  1  0  0  0  0
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 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
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 28 29  1  0  0  0  0
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 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68115949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAGAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAACAAAAAHgIQCAAAD3/hgMYCCALABgCIAgHQGAAAAAAgIAAACIGIA0gCVBIBoCAXUAAF1gCYIQO87PzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-N-[(1S)-2-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]amino]-1-methyl-2-oxo-ethyl]-2-amino-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-2-benzopyran-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-<I>N</I>-[(2<I>S</I>)-1-[[(3<I>S</I>,4<I>R</I>,4<I>a</I><I>R</I>,6<I>S</I>)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4<I>a</I>,6-dihydro-4<I>H</I>-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-3,5,5,7,7-pentamethyl-1-oxo-4a,6-dihydro-4H-isochromen-4-yl]amino]-1-oxopropan-2-yl]-2-aminopropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-N-[(2S)-1-[[(3S,4R,4aR,6S)-3-[bis(chloranyl)methyl]-3,5,5,7,7-pentamethyl-6,8-bis(oxidanyl)-1-oxidanylidene-4a,6-dihydro-4H-isochromen-4-yl]amino]-1-oxidanylidene-propan-2-yl]-2-azanyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-N-[(1S)-2-[[(3S,4R,4aR,6S)-3-(dichloromethyl)-6,8-dihydroxy-1-keto-3,5,5,7,7-pentamethyl-4a,6-dihydro-4H-isochromen-4-yl]amino]-2-keto-1-methyl-ethyl]-2-amino-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H33Cl2N3O6/c1-8(24)14(28)25-9(2)15(29)26-12-11-10(16(30)32-21(12,7)18(22)23)13(27)20(5,6)17(31)19(11,3)4/h8-9,11-12,17-18,27,31H,24H2,1-7H3,(H,25,28)(H,26,29)/t8-,9-,11+,12+,17-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUNMUOWTXDIIGO-RQJYOFEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
493.1746412

> <PUBCHEM_MOLECULAR_FORMULA>
C21H33Cl2N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
494.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC(C)C(=O)NC1C2C(=C(C(C(C2(C)C)O)(C)C)O)C(=O)OC1(C)C(Cl)Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1[C@H]2C(=C(C([C@H](C2(C)C)O)(C)C)O)C(=O)O[C@]1(C)C(Cl)Cl)N

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
493.1746412

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
28  10  6
31  11  5
13  33  6
18  26  6
14  4  5
15  9  5

$$$$