NP-MRD: Showing NP-Card for (1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate (NP0247309)

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Record Information

Version

2.0

Created at

2022-09-07 09:06:47 UTC

Updated at

2022-09-07 09:06:48 UTC

NP-MRD ID

NP0247309

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate

Description

[(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-yl]methyl 2-[(1S,4aR,5'R,8aR)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate is found in Grindelia squarrosa. Based on a literature review very few articles have been published on [(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-yl]methyl 2-[(1S,4aR,5'R,8aR)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211062D          

 47 52  0  0  1  0            999 V2000
   10.9806    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826    0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.7242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4425    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237    3.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1217    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001    4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872    5.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    5.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    6.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    5.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7242    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8709    6.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773    6.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3903    5.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793    7.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4393    7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0973    7.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9953    6.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6533    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291    6.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512    5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7912    4.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1333    5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2353    6.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6117    5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    5.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    4.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0426    3.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473    2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    3.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8330    2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 12 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   -8.3649    5.1999    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7101    4.3588    1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3399    3.0735    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6033    2.7143    2.7904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6604    2.1811    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    2.0666    0.8586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6387    3.5017    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752    1.5740    2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566    0.4189    2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    0.2222    0.5123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5391    1.3101   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.3333    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332    1.6343   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4325    1.4511   -0.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545    2.5020   -0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.6227   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735    2.5027   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.5359   -0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3630    2.0029    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    0.1649   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778   -0.6321   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4297    0.3408   -0.9889 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9207    1.6083   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.3784   -2.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    1.4531   -3.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608   -0.5407   -2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -1.5669   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.6794   -0.6314 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6600   -1.2970    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   -2.6411    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9204   -1.4840   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0314   -0.2794    1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406    1.1017    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    1.1958    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830   -0.0322    0.0129 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8604   -0.8778    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -0.7180    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -2.0370    0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305   -2.0675   -0.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0633   -3.4228   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1616   -4.3266    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -4.1042   -1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -3.4117   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624   -2.1175   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765   -0.8595   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5474   -1.0603    0.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5336   -1.5663    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4432    4.9424    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9358    5.0481    3.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2283    6.2384    1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228    2.5335   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1745    1.2053    0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8237    3.5978    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    4.2376    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    3.6222   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    1.3181    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    2.4010    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    0.6940    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2684   -0.4924    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    1.9435   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9697    2.4290    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    2.1487   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289    3.5259   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.5778    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932    1.7548    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    3.1196    1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    0.1093   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -0.2277    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -1.5113   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -1.0115   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    1.1817   -3.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.6650   -4.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    2.3627   -2.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -0.5527   -3.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -2.1085   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4145   -2.2665   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    0.1740   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9649   -2.6245    1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131   -3.2604    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2961   -3.2534    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804   -0.7026   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9316   -2.4607   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251   -1.3494    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1558   -0.1642    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   -0.5850    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383    1.4761    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    1.7501    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8503    2.0673    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    1.3780    1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3935   -0.7197    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -1.9495    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485   -0.4708    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -0.6949   -0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6765   -2.8902    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -1.9696    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -1.6989   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -4.4304    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -5.3660    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462   -3.9955    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4243   -4.0088   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -3.5608   -1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9185   -5.1731   -1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408   -4.0545   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2784   -4.0290   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0419   -2.0091   -2.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0513   -2.1106   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355   -0.0799   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.4372   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0247   -0.6780    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920   -2.2211    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -2.1101    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 12 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 11  6  1  0
 23 18  1  0
 35 28  1  0
 46 39  1  0
 46 10  1  0
 35 22  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 13 60  1  0
 13 61  1  0
 17 62  1  0
 17 63  1  0
 19 64  1  0
 19 65  1  0
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 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 39 96  1  6
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 43103  1  0
 43104  1  0
 44105  1  0
 44106  1  0
 45107  1  0
 45108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
M  END


  Mrv1652309072211062D          

 47 52  0  0  1  0            999 V2000
   10.9806    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826    0.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    1.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5267    2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.7242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4425    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4325    3.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0338    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237    3.8929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1217    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4107    4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2001    4.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872    5.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1765    5.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    6.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5683    5.6555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7242    4.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2473    6.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8709    6.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5773    6.5294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3903    5.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793    7.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4393    7.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0973    7.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9953    6.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6533    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0291    6.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4418    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5512    5.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7912    4.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1333    5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2353    6.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6117    5.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8084    5.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    5.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320    4.2169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0426    3.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188    4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8555    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    2.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2473    2.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    3.6531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8330    2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 12 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 39 46  1  0  0  0  0
 10 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0247309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(COC(=O)C[C@@]1(C)CC[C@]3(O1)C(C)=CC[C@@H]1C(C)(C)CCC[C@@]31C)=CC[C@H]1C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O6/c1-28-13-15-30-34(2,3)17-11-19-38(30,8)40(28)23-21-37(7,46-40)26-33(43)45-27-29-14-16-31-35(4,5)18-12-20-39(31,9)41(29)24-22-36(6,47-41)25-32(42)44-10/h13-14,30-31H,11-12,15-27H2,1-10H3/t30-,31+,36-,37-,38-,39+,40+,41-/m1/s1

> <INCHI_KEY>
SCWWWSLXRFKZTI-KQCGELTFSA-N

> <FORMULA>
C41H64O6

> <MOLECULAR_WEIGHT>
652.957

> <EXACT_MASS>
652.470289781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
76.62002092232586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-yl]methyl 2-[(1S,4aR,5'R,8aR)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetate

> <JCHEM_LOGP>
8.306680866666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9435121850801154

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
186.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-ylmethyl (1S,4aR,5'R,8aR)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      20.497   0.171   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      20.688   1.699   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.459   2.628   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.041   2.029   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.650   4.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.422   5.085   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.626   3.767   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.474   6.210   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.730   7.558   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.218   7.267   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.027   5.739   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.567   8.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.040   9.214   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.389  10.714   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      20.863  11.162   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      21.212  12.662   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.987  10.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.461  10.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.752   9.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.862  11.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.026  12.984   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.344  12.188   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.995  10.688   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.535  13.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.307  14.645   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.953  14.316   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.182  13.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.991  11.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.219  10.929   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.921  12.300   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.691  10.476   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.029   9.401   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.610   8.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.382   9.731   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.573  11.259   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.408  10.251   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.442   9.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.969   9.371   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.620   7.871   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.146   7.424   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.961   8.953   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.608   7.507   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.797   5.924   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.921   4.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.395   5.319   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.744   6.819   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.488   5.471   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   46                                             
CONECT   11   10    6                                                       
CONECT   12   10   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   35                                             
CONECT   23   22   18                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28   22   36                                             
CONECT   36   35                                                            
CONECT   37   12   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   39   10   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(1S,4AS,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-yl]methyl 2-[(1S,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,5,6,7,8,8a-hexahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-yl]acetic acid	Generator

Chemical Formula

C₄₁H₆₄O₆

Average Mass

652.9570 Da

Monoisotopic Mass

652.47029 Da

IUPAC Name

Traditional Name

(1S,4aS,5'R,8aS)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-2-ylmethyl (1S,4aR,5'R,8aR)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4H-spiro[naphthalene-1,2'-oxolane]-5'-ylacetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@@]1(C)CC[C@@]2(O1)C(COC(=O)C[C@@]1(C)CC[C@]3(O1)C(C)=CC[C@@H]1C(C)(C)CCC[C@@]31C)=CC[C@H]1C(C)(C)CCC[C@]21C

InChI Identifier

InChI=1S/C41H64O6/c1-28-13-15-30-34(2,3)17-11-19-38(30,8)40(28)23-21-37(7,46-40)26-33(43)45-27-29-14-16-31-35(4,5)18-12-20-39(31,9)41(29)24-22-36(6,47-41)25-32(42)44-10/h13-14,30-31H,11-12,15-27H2,1-10H3/t30-,31+,36-,37-,38-,39+,40+,41-/m1/s1

InChI Key

SCWWWSLXRFKZTI-KQCGELTFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Grindelia squarrosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Grindelane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.31	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	186.32 m³·mol⁻¹	ChemAxon
Polarizability	76.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162883533

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate (NP0247309)

MOL for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

3D MOL for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

3D SDF for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

3D-SDF for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

PDB for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

3D PDB for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

SMILES for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

INCHI for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

Structure for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)

3D Structure for NP0247309 ((1s,4as,5'r,8as)-5'-(2-methoxy-2-oxoethyl)-5,5,5',8a-tetramethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-2-ylmethyl 2-[(1s,4ar,5'r,8ar)-2,5,5,5',8a-pentamethyl-4a,6,7,8-tetrahydro-4h-spiro[naphthalene-1,2'-oxolan]-5'-yl]acetate)