154704215
  -OEChem-10112120502D

104109  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
154704215

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAQIAAAAwYMGAAAAAAADAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAEgIFBIAIQACUAAFwAAIoYPKyPCPgAAAAAAAAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-4-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]vinyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-[(1<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,6<I>S</I>,8<I>a</I><I>S</I>)-6-hydroxy-5-(hydroxymethyl)-5,8<I>a</I>-dimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]ethenyl]-2-[2-[(1<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,6<I>S</I>,8<I>a</I><I>S</I>)-6-hydroxy-5-(hydroxymethyl)-5,8<I>a</I>-dimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]-1-(5-oxo-2<I>H</I>-furan-4-yl)ethyl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-[(1S,4aR,5S,6S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2-[2-[(1S,4aR,5S,6S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxidanylidene-2H-furan-4-yl)ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]-1-(5-keto-2H-furan-4-yl)ethyl]-4-[(E)-2-[(1S,4aR,5S,6S,8aS)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]vinyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C40H56O8/c1-23-7-11-31-37(3,16-13-33(43)39(31,5)21-41)28(23)10-9-25-19-30(48-35(25)45)27(26-15-18-47-36(26)46)20-29-24(2)8-12-32-38(29,4)17-14-34(44)40(32,6)22-42/h9-10,15,19,27-34,41-44H,1-2,7-8,11-14,16-18,20-22H2,3-6H3/b10-9+/t27?,28-,29-,30?,31+,32+,33-,34-,37+,38+,39+,40+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WQHWOZANSOUSAY-RAXDIGMESA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
664.39751874

> <PUBCHEM_MOLECULAR_FORMULA>
C40H56O8

> <PUBCHEM_MOLECULAR_WEIGHT>
664.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(C(C1CCC(=C)C2CC(C3C=C(C(=O)O3)C=CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)C6=CCOC6=O)(C)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H]([C@]([C@@H]1CCC(=C)[C@@H]2CC(C3C=C(C(=O)O3)/C=C/[C@H]4C(=C)CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C6=CCOC6=O)(C)CO)O

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
664.39751874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
16  1  6
10  49  5
11  29  5
12  25  6
14  31  6
15  53  5
18  36  5
26  2  6
24  37  6
34  25  3
39  43  3
9  20  6

$$$$
