70680599
  -OEChem-05042407022D

 75 76  0     1  0  0  0  0  0999 V2000
    2.6200   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    0.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4860    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6200    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3520    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162   -1.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2181    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2792   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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 23  3  1  6  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70680599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
955

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAADBThgAYCCALABgCIAqHSGACAAAAgAAAICIEIAEkLFBIAoQAHUAAE1gCboYOYzKDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-hydroxy-methyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10-trien-5-yl]-hydroxymethyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-<I>N</I>-[(<I>S</I>)-[(1<I>S</I>,2<I>E</I>,5<I>S</I>,8<I>E</I>,10<I>Z</I>,17<I>S</I>)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-hydroxymethyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_NAME>
(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-hydroxymethyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-3,11-dimethyl-19-methylidene-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10-trien-5-yl]-oxidanyl-methyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-N-[(S)-[(1S,2E,5S,8E,10Z,17S)-7,13-diketo-3,11-dimethyl-19-methylene-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10-trien-5-yl]-hydroxy-methyl]hexa-2,4-dienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H39NO6/c1-5-6-7-13-27(32)30-29(34)26-19-22(4)18-25-17-21(3)16-24(35-25)12-9-11-23(31)15-20(2)10-8-14-28(33)36-26/h5-8,10,13-14,18,24-26,29,34H,3,9,11-12,15-17,19H2,1-2,4H3,(H,30,32)/b6-5+,13-7-,14-8+,20-10-,22-18+/t24-,25-,26-,29-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNEMNZWQWFRUIB-KZVIXHMTSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
497.27773796

> <PUBCHEM_MOLECULAR_FORMULA>
C29H39NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
497.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=O)NC(C1CC(=CC2CC(=C)CC(O2)CCCC(=O)CC(=CC=CC(=O)O1)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C\C(=O)N[C@H]([C@@H]1C/C(=C/[C@@H]2CC(=C)C[C@@H](O2)CCCC(=O)C/C(=C\C=C\C(=O)O1)/C)/C)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.27773796

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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  40  6
20  54  5
23  3  6
8  37  6

$$$$