133561950
  -OEChem-10112120502D

 80 84  0     1  0  0  0  0  0999 V2000
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    8.5020    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 77  1  0  0  0  0
 38 40  2  0  0  0  0
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 40 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAGiAAAYAAAAAwAAAAAAAAAAABAAAAGgAAAAAAD1SgmAIyCIAABACIAqDSCAICAAAgAAAIiAFAAMgJIDKAFRSCIAAlwAEKiYfK7PzPgAAAAAAAAAAAAAAAAAAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1'R,2S,3'E,5'R,7'S,12'R,13'S,14'S)-1',11'-diacetoxy-3',6',6',14'-tetramethyl-2'-oxo-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylacetic acid [(1'R,2S,3'E,5'R,7'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxo-13'-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1&apos;<I>R</I>,2<I>S</I>,3&apos;<I>E</I>,5&apos;<I>R</I>,7&apos;<I>S</I>,12&apos;<I>R</I>,13&apos;<I>S</I>,14&apos;<I>S</I>)-1&apos;,11&apos;-diacetyloxy-3&apos;,6&apos;,6&apos;,14&apos;-tetramethyl-2&apos;-oxospiro[oxirane-2,10&apos;-tricyclo[10.3.0.0<SUP>5,7</SUP>]pentadec-3-ene]-13&apos;-yl] 2-phenylacetate

> <PUBCHEM_IUPAC_NAME>
[(1'R,2S,3'E,5'R,7'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1'R,2S,3'E,5'R,7'S,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxidanylidene-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylacetic acid [(1'R,2S,3'E,5'R,7'S,12'R,13'S,14'S)-1',11'-diacetoxy-2'-keto-3',6',6',14'-tetramethyl-spiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29?,31-,32+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SDGDWRYYHQOQOJ-CLRJBQQESA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
552.27231823

> <PUBCHEM_MOLECULAR_FORMULA>
C32H40O8

> <PUBCHEM_MOLECULAR_WEIGHT>
552.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2(C(C1OC(=O)CC3=CC=CC=C3)C(C4(CCC5C(C5(C)C)C=C(C2=O)C)CO4)OC(=O)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)C([C@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.27231823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  1  6
11  42  6
15  47  6
16  2  3
23  27  5
17  3  5
35  36  8
35  37  8
36  38  8
37  39  8
38  40  8
39  40  8
22  4  5
9  41  6

$$$$
