10789040
  -OEChem-05102408512D

 55 58  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
    7.0441   -1.9416    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
    8.4274   -2.2357    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  2  0  0  0  0  0  0  0  0  0
    8.3368   -0.5060    0.0000 C   0  0  2  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
    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
    7.8828   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8814   -1.3447    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
   10.8018    0.7490    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
    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
    8.0222   -2.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220   -0.9821    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
    9.5006   -1.3122    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
    7.0765   -2.5608    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 11  1  0  0  0  0
  1 14  1  0  0  0  0
 14  2  1  6  0  0  0
  2 38  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 21  2  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 30  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  6  0  0  0
 13 16  1  0  0  0  0
 13 33  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10789040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADmzhmAYyzoMQBgCIAizS2ACCAAAlIgAgiAEObMgKdjbC9ZuccQhn5hnY+Yf+2fOfwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
O11-tert-butyl O4-methyl (8R,9S,10S,12S)-8-formyl-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>
(8R,9S,10S,12S)-8-formyl-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>R</I>,9<I>S</I>,10<I>S</I>,12<I>S</I>)-8-formyl-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 (8R,9S,10S,12S)-8-formyl-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 (8R,9S,10S,12S)-8-(hydroxymethyl)-8-methanoyl-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>
(8R,9S,10S,12S)-8-formyl-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/C20H24N2O9/c1-18(2,3)30-17(27)22-12-7-21-11-5-10(16(26)29-4)6-13(25)14(11)19(8-23,9-24)20(28,31-21)15(12)22/h5-6,8,12,15,24-25,28H,7,9H2,1-4H3/t12-,15-,19-,20+,22?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CMFHZTPACHGRCP-RCJNOXTRSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
436.14818035

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N2O9

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

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

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

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.14818035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  32  6
13  33  6
15  21  5
17  18  8
17  22  8
18  23  8
14  2  6
22  24  8
23  25  8
24  25  8

$$$$