73603995
  -OEChem-05112421542D

 68 71  0     1  0  0  0  0  0999 V2000
    7.1345   -0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   -1.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005    3.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2762   -1.1629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -2.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211   -0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036   -0.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005    0.1598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2097   -0.8120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1345    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665    0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0005    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8031   -2.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -1.7108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5469   -1.2603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4907   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356   -2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171   -1.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2483   -2.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1345   -0.9602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    2.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337    1.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    1.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    0.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -0.7670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3759   -0.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406    1.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    1.2402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9178   -2.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295   -3.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -2.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -1.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    0.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    2.9886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    2.8671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    3.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810    2.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286   -2.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091   -3.2967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426   -2.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 43  1  0  0  0  0
  2 15  2  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
  4 61  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 23  2  0  0  0  0
 34  7  1  1  0  0  0
  7 68  1  0  0  0  0
  8 32  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 38  1  1  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 27  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  1  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 36  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 35  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  1  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
 37 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABAAAAHgAQCAAADVyhmAIyDoLABgCIAqXSWAACAAAkIgAIiAEECMgLNjaCtROGcUAm9BGbucef7fTO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,10E,12S,13S,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10E,12S,13S,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>,10<I>E</I>,12<I>S</I>,13<I>S</I>,16<I>Z</I>,18<I>R</I>,25<I>R</I>)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.0<SUP>5,24</SUP>.0<SUP>21,25</SUP>]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

> <PUBCHEM_IUPAC_NAME>
(9S,10E,12S,13S,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10E,12S,13S,16Z,18R,25R)-9-ethyl-3,13,16-trimethyl-4,12,25-tris(oxidanyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,10E,12S,13S,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H31NO8/c1-5-16-6-8-19(30)15(4)37-27(35)14(3)11-18-26(34)29-22-12-21(32)23-17(28(18,22)36)10-13(2)25(33)24(23)20(31)9-7-16/h6,8,10-12,15-16,18-19,30,33,36H,5,7,9H2,1-4H3,(H,29,34)/b8-6+,14-11-/t15-,16+,18-,19-,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NAKWTVLAAKACFD-FVBKRZELSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
509.20496695

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31NO8

> <PUBCHEM_MOLECULAR_WEIGHT>
509.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(C(C=C1)O)C)C)C(=O)N4)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]\1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@@H](/C=C(\C(=O)O[C@H]([C@H](/C=C1)O)C)/C)C(=O)N4)O)C)O

> <PUBCHEM_CACTVS_TPSA>
150

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.20496695

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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  1  6
11  38  5
12  14  8
12  18  8
14  19  8
18  21  8
19  22  8
21  22  8
26  29  5
33  37  5
34  7  5

$$$$