14356969
  -OEChem-04292400172D

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M  END
> <PUBCHEM_COMPOUND_CID>
14356969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAQAAAAAwYAAAAAAAAADAAAAAGgAAAAAAD1SggAICCAAABACIAiDSCAAAAAAgAAAACAEAAEgABBIAIQACEAAFgAAIIQPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[4,8-diacetoxy-4a-(acetoxymethyl)-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylbutanoic acid [2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-1-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]yl]-1-(5-oxo-2H-furan-3-yl)ethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[4,8-diacetyloxy-4<I>a</I>-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8<I>a</I>-hexahydro-2<I>H</I>-naphthalene-5,2&apos;-oxirane]-1-yl]-1-(5-oxo-2<I>H</I>-furan-3-yl)ethyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_NAME>
[2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[4,8-diacetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-spiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxidanylidene-2H-furan-3-yl)ethyl] 2-methylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbutyric acid [2-[4,8-diacetoxy-4a-(acetoxymethyl)-1,2-dimethyl-spiro[decalin-5,2'-oxirane]-1-yl]-1-(5-keto-2H-furan-3-yl)ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H44O11/c1-8-17(2)28(36)42-24(22-12-26(35)37-14-22)13-29(7)18(3)11-25(41-21(6)34)31(16-38-19(4)32)27(29)23(40-20(5)33)9-10-30(31)15-39-30/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3

> <PUBCHEM_IUPAC_INCHIKEY>
JPFTWOXTEMZXOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
592.28836222

> <PUBCHEM_MOLECULAR_FORMULA>
C31H44O11

> <PUBCHEM_MOLECULAR_WEIGHT>
592.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(=O)OC(CC1(C(CC(C2(C1C(CCC23CO3)OC(=O)C)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
592.28836222

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  23  3
13  19  3
14  17  3
15  25  3
18  26  3
16  2  3
27  24  3
17  3  3
39  41  3

$$$$
