73603996
  -OEChem-04262411302D

 70 73  0     1  0  0  0  0  0999 V2000
    6.4918   -0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557   -2.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -1.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    2.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9608   -0.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -0.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5670   -1.2503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4918    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4918    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557   -1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2238    1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1165   -2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578    1.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6918    1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5994    1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5287   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.7852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2307    1.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6922   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9731   -0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0774    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1197    2.6128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8031    1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156    0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919   -0.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1776   -0.3744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 43  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
73603996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAAABAAAAHgAQCAAADVyhmAIyDoLABgCIAqXSWAACAAAkIgAIiAEECMgKJjaCtROGcUAm9BGYucef7fTO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isopropyl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>,10<I>E</I>,12<I>S</I>,15<I>Z</I>,17<I>R</I>,24<I>R</I>)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.0<SUP>5,23</SUP>.0<SUP>20,24</SUP>]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone

> <PUBCHEM_IUPAC_NAME>
(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10E,12S,15Z,17R,24R)-9-ethyl-3,15-dimethyl-4,24-bis(oxidanyl)-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isopropyl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33NO7/c1-6-17-7-9-20(31)25-24-18(11-15(4)26(25)33)29(36)19(27(34)30-23(29)13-21(24)32)12-16(5)28(35)37-22(10-8-17)14(2)3/h8,10-14,17,19,22,33,36H,6-7,9H2,1-5H3,(H,30,34)/b10-8+,16-12-/t17-,19-,22+,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YCGOAPDRBBPDPY-PYRQBFBNSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
507.22570239

> <PUBCHEM_MOLECULAR_FORMULA>
C29H33NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
507.6

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

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
507.22570239

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
9  1  6
10  38  5
11  13  8
11  18  8
13  17  8
17  21  8
18  20  8
20  21  8
22  28  6
27  31  6

$$$$