NP-MRD: Showing NP-Card for 4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate (NP0234096)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 15:56:47 UTC

Updated at

2022-09-06 15:56:48 UTC

NP-MRD ID

NP0234096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate

Description

4,5,5'',5'',7''A,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',3'',5'',5''a,6'',7'',7''a,11'',11''a,11''b-decahydro-1''H,3H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 4,5,5'',5'',7''A,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',3'',5'',5''a,6'',7'',7''a,11'',11''a,11''b-decahydro-1''H,3H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515092D          

 37 41  0  0  0  0            999 V2000
    0.2430   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    0.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 18 36  1  0  0  0  0
  5 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
   -4.1021   -2.5724   -2.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -2.6072   -1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -3.6355   -1.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -1.5740   -0.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781   -1.5340    0.6233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9034   -1.4792    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0570   -0.6904    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -1.1143    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8524    0.5236    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571    1.4178    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1406    2.5492   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307    2.0661    2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    0.9183    0.2213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4069    1.9509    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    1.7658   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.4091   -0.7823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2603    0.5938   -2.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -0.7047   -0.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0385   -1.9176    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -2.1488   -0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -1.1416   -1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -1.3175   -2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.1751   -0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2410    0.1853    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.8970    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4434    0.0035   -0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.0329    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -0.9074    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    0.7854    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    0.9532    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368    1.4378    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684    2.2950    2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.9153   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    3.1242   -0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    1.2313   -1.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.3754    0.6846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3873   -0.3517    2.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650   -1.5611   -3.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -3.0266   -3.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -3.1980   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2989   -2.4332    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4896   -1.0638    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -2.5073    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    2.2558   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2414    2.6703   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7410    3.5204    0.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    2.6944    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.3510    2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107    2.7748    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653    0.9091   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    2.9707    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.7980    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    2.0629    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    2.5665   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.5799   -2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    1.5673   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.2431   -2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -1.1572   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -2.8559    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737   -1.8180    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -3.1183   -1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365   -1.9548   -2.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -0.2996   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2854   -1.8158   -3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.8360    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.6047    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057   -1.6723   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5875   -0.2831   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455   -1.4108    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    1.7994    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940    1.1731    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.0258    2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.3906    2.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756    0.2804    2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -0.0522    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 18 36  1  0
 36 37  1  1
 36  5  1  0
 36 13  1  0
 23 16  1  0
 23 35  1  6
 31 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
 11 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 12 49  1  0
 13 50  1  6
 14 51  1  0
 14 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 37 73  1  0
 37 74  1  0
 37 75  1  0
M  END


  Mrv1533004231515092D          

 37 41  0  0  0  0            999 V2000
    0.2430   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155   -1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123   -1.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -1.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    0.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806    0.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424   -0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -1.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7089   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4887   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858   -0.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7106   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326   -0.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800   -0.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 18 36  1  0  0  0  0
  5 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(=O)OC(C)(C)C2CCC3(C)C(CC=C(C)C33CC4(OC(C)=C(C)C4=O)C(=O)O3)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3

> <INCHI_KEY>
SAYCZGIAVNNJNU-UHFFFAOYSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.6309931948701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',3'',5'',5''a,6'',7'',7''a,11'',11''a,11''b-decahydro-1''H,3H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.686702569000001

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.904871443212971

> <JCHEM_POLAR_SURFACE_AREA>
105.2

> <JCHEM_REFRACTIVITY>
134.13449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.454  -4.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.402  -3.357   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.956  -2.632   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.709  -2.543   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.658  -1.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.249  -0.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.143   1.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.655   1.399   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.776   2.342   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.315   2.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.923   3.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.680   3.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.315   1.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   1.725   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.934   0.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.641  -0.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.870   0.132   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.186  -1.299   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.893  -2.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.057  -3.820   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.512  -3.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.675  -4.326   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.805  -1.805   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.253  -0.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.793  -0.304   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.290   1.152   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.519   2.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.782   1.198   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.237   1.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.333  -0.275   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.261  -1.504   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.491   3.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.296  -1.759   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.769  -2.208   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.067  -2.687   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.023  -0.290   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.844  -1.819   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24   35                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   30   33                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   25   31                                                  
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   23                                                       
CONECT   36   18    5   13   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',3'',5'',5''a,6'',7'',7''a,11'',11''a,11''b-decahydro-1''h,3H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetic acid	Generator

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',3'',5'',5''a,6'',7'',7''a,11'',11''a,11''b-decahydro-1''H,3H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate

Traditional Name

4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''H-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepine]-1''-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(=O)OC(C)(C)C2CCC3(C)C(CC=C(C)C33CC4(OC(C)=C(C)C4=O)C(=O)O3)C12C

InChI Identifier

InChI=1S/C29H38O8/c1-15-9-10-20-26(7,29(15)14-28(24(33)37-29)23(32)16(2)17(3)35-28)12-11-19-25(5,6)36-22(31)13-21(27(19,20)8)34-18(4)30/h9,19-21H,10-14H2,1-8H3

InChI Key

SAYCZGIAVNNJNU-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Caprolactone
Oxepane
3-furanone
Gamma butyrolactone
Dihydrofuran
Tetrahydrofuran
Vinylogous ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	4.56	ALOGPS
logP	3.69	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.13 m³·mol⁻¹	ChemAxon
Polarizability	54.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85173589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate (NP0234096)

MOL for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

3D MOL for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

3D SDF for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

3D-SDF for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

PDB for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

3D PDB for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

SMILES for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

INCHI for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

Structure for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)

3D Structure for NP0234096 (4,5,5'',5'',7''a,9'',11''b-heptamethyl-3,3'',5'-trioxo-2'',5''a,6'',7'',11'',11''a-hexahydro-1''h-dispiro[furan-2,4'-oxolane-2',8''-naphtho[2,1-c]oxepin]-1''-yl acetate)