60203598
  -OEChem-05102405522D

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    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
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    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
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    7.8162   -1.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60203598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgAQCAAADBThgAYCCALABgCIAqHSGACAAAAgAAAICIEIAEkLFBIAoQAHUAAE1gCboYOQwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-N-[(R)-[(1S,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxy-methyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-N-[(R)-[(1S,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-19-methylene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-<I>N</I>-[(<I>R</I>)-[(1<I>S</I>,2<I>E</I>,5<I>S</I>,8<I>E</I>,10<I>Z</I>,14<I>E</I>,17<I>S</I>)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_NAME>
(2Z,4E)-N-[(R)-[(1S,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-19-methylidene-7,13-dioxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-hydroxymethyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-N-[(R)-[(1S,2E,5S,8E,10Z,14E,17S)-3,11-dimethyl-19-methylidene-7,13-bis(oxidanylidene)-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-oxidanyl-methyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-N-[(R)-[(1S,2E,5S,8E,10Z,14E,17S)-7,13-diketo-3,11-dimethyl-19-methylene-6,21-dioxabicyclo[15.3.1]heneicosa-2,8,10,14-tetraen-5-yl]-hydroxy-methyl]hepta-2,4-dienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39NO6/c1-5-6-7-8-14-28(33)31-30(35)27-20-23(4)19-26-18-22(3)17-25(36-26)13-10-12-24(32)16-21(2)11-9-15-29(34)37-27/h6-12,14-15,19,25-27,30,35H,3,5,13,16-18,20H2,1-2,4H3,(H,31,33)/b7-6+,12-10+,14-8-,15-9+,21-11-,23-19+/t25-,26-,27-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XWIDFNLTKFGROG-VERYZTRCSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
509.27773796

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
509.6

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.27773796

> <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>
6

> <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>
17  49  5
20  3  5
8  38  6
9  39  6

$$$$