24858733
  -OEChem-04252401532D

 53 56  0     1  0  0  0  0  0999 V2000
    6.5873    2.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063   -0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882   -1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8242   -2.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2801   -1.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4876   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0431    2.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6929    3.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -1.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3239    1.2546    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8441   -0.5770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0150   -0.0178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0651    0.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2907    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.5060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1139    0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4285    1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8018    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -3.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549    2.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6695    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    0.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    1.5634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    1.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032   -0.7582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737   -1.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697    2.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126   -2.5778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -1.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558   -3.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -3.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838   -3.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467   -1.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -3.6773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1721   -3.5100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -2.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1528    2.7396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0578    3.6112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861    3.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 13  2  1  1  0  0  0
  2 37  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  6  0  0  0
 12 14  1  0  0  0  0
 12 31  1  6  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24858733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADWzhmAYyzoMQBgCIAiTSWACCAAAlIgAgiAEObMgKdjLC9ZuccQhnxhnY+Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O11-tert-butyl O4-methyl (8S,9R,10S,12S)-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,10S,12S)-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid O11-tert-butyl ester O4-methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
11-<I>O</I>-<I>tert</I>-butyl 4-<I>O</I>-methyl (8<I>S</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_NAME>
11-O-tert-butyl 4-O-methyl (8S,9R,10S,12S)-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O11-tert-butyl O4-methyl (8S,9R,10S,12S)-8-(hydroxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,10S,12S)-6,9-dihydroxy-8-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid O11-tert-butyl ester O4-methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O8/c1-18(2,3)28-17(25)21-12-7-20-11-5-9(16(24)27-4)6-13(23)14(11)10(8-22)19(26,29-20)15(12)21/h5-6,10,12,15,22-23,26H,7-8H2,1-4H3/t10-,12+,15+,19-,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAKHZSRKHMGHAA-YTZNEEGLSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
408.15326573

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
408.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@]3([C@@H](C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.15326573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  30  6
12  31  6
15  19  5
16  17  8
16  20  8
17  21  8
13  2  5
20  23  8
21  22  8
22  23  8

$$$$