5281304
  -OEChem-04262418432D

 75 79  0     1  0  0  0  0  0999 V2000
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    7.0628    2.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5974   -1.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18  3  1  1  0  0  0
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 23  5  1  1  0  0  0
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 21 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5281304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEjQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgIAAACAFAAEgBFBYAIQQCUAAFoAALIQPK7vzPgAAAAAAAAADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethyl-1-oxopent-2-enoxy]-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,2<I>S</I>,3<I>R</I>,6<I>R</I>,8<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>S</I>,17<I>S</I>)-3-[(<I>E</I>)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0<SUP>1,6</SUP>.0<SUP>2,17</SUP>.0<SUP>8,13</SUP>]nonadec-9-ene-17-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-10,15,16-tris(oxidanyl)-4,11-bis(oxidanylidene)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-4,11-diketo-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IRQXZTBHNKVIRL-GOTQHHPNSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
548.22576196

> <PUBCHEM_MOLECULAR_FORMULA>
C28H36O11

> <PUBCHEM_MOLECULAR_WEIGHT>
548.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
548.22576196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  20  5
13  40  6
14  41  5
15  25  5
16  27  5
17  42  5
19  44  6
18  3  5
21  4  6
23  5  5

$$$$