NP-MRD: Showing NP-Card for 2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0190136)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 06:45:11 UTC

Updated at

2022-09-04 06:45:11 UTC

NP-MRD ID

NP0190136

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Description

2,4,7,8-Tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate is found in Euphorbia dendroides. 2,4,7,8-Tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261500382D          

 55 57  0  0  0  0            999 V2000
    4.2201   -5.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -4.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -5.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -5.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -4.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    1.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.7728    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 36 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
   -0.9099    0.1107   -2.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.4141   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    0.9207   -0.7572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1153    2.3005   -0.4502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    3.2284   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    2.7549   -1.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    4.6870   -0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662    5.0142    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852    5.3558   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7589    0.1986    0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3267    1.1481    1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    1.0777    2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    2.1248    3.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.1171    3.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.5047   -0.0085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0314   -0.4458    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277    0.2400    0.9641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1457    0.2263    2.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4957    0.8487   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -1.9379   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -2.8333    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808   -2.2565   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2797   -2.2655   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023   -2.8612   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -3.5363   -1.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5075   -4.6934   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -2.6736   -0.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -2.4339    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -2.1248   -1.2706 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0780   -2.5627   -2.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -2.8604   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.8963   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5012   -2.1171    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.9296   -2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -3.0763   -2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -3.0904   -4.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -4.0995   -2.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.4977   -0.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0067   -0.0927    0.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    0.9483    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    1.4832   -0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615    1.4673    2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    2.4273    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668    2.3080    1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    3.4311    1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7086    3.4132    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    2.2491    0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    1.1248    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    1.1626    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562   -0.6895   -1.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3806    0.2479   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2862    0.0163    0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114    0.9776    1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426    0.7578    3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.1236    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.2867   -3.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -0.2562   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392    0.8393   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9003    5.0513   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    5.1360    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    4.2448    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191    6.0203    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    5.0242   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    5.1160   -2.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8519    6.4402   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.5469    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    3.0870    3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8489    1.8047    4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9012    2.1928    3.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789    0.0801   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6423    1.2325    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    0.0764    3.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9013   -0.5687    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509   -2.6725    1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -3.8864    0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -2.5058    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5586   -3.2633   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0455   -2.0887    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516   -1.4834   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.8574   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -2.8877   -3.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -4.0857   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -5.0672   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -5.4995   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -4.4080    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -3.4780   -2.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -2.9798    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254   -3.8385   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -3.2213    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -1.5949   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -1.8654    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805   -4.0315   -4.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -2.2533   -4.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -2.9255   -4.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.1973   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    1.9741    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.6788    2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    4.3694    2.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    4.2743    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    2.2086    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036    0.2188    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456    0.2711    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -0.3553   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539    1.2966   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.2698    3.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869    1.5375    3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.8051    3.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 38 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51  2  1  0
  2  1  2  3
  2  3  1  0
 50 29  1  0
 49 44  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  7 59  1  0
  9 63  1  0
  9 64  1  0
  9 65  1  0
  3 58  1  6
 10 66  1  1
 13 67  1  0
 13 68  1  0
 13 69  1  0
 15 70  1  6
 18 71  1  0
 18 72  1  0
 18 73  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 24 81  1  0
 25 82  1  6
 26 83  1  0
 26 84  1  0
 26 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 36 92  1  0
 36 93  1  0
 36 94  1  0
 38 95  1  6
 42 96  1  0
 42 97  1  0
 45 98  1  0
 46 99  1  0
 47100  1  0
 48101  1  0
 49102  1  0
 50103  1  6
 51104  1  1
 54105  1  0
 54106  1  0
 54107  1  0
  1 56  1  0
  1 57  1  0
M  END


  Mrv1533004261500382D          

 55 57  0  0  0  0            999 V2000
    4.2201   -5.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -3.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -4.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -4.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0541   -5.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -5.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -4.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430   -4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119   -5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -3.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848   -0.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0142   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    0.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1154    1.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218   -1.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -2.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754   -2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231   -2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189   -2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.7728    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 36 48  1  0  0  0  0
 27 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190136

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)COC3=CC=CC=C3)C2C(OC(C)=O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O15/c1-21(2)37(47)54-32-23(4)31(50-24(5)41)30-35(53-29(45)19-49-28-15-13-12-14-16-28)39(11,55-27(8)44)20-40(30,48)34(46)22(3)17-18-38(9,10)36(52-26(7)43)33(32)51-25(6)42/h12-18,21-22,30-33,35-36,48H,4,19-20H2,1-3,5-11H3

> <INCHI_KEY>
QQKFDAORSCNGEH-UHFFFAOYSA-N

> <FORMULA>
C40H52O15

> <MOLECULAR_WEIGHT>
772.841

> <EXACT_MASS>
772.330620974

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
78.52344288971108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.8490323406666636

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.773137497704766

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.544237393236081

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8682457915952186

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999996

> <JCHEM_REFRACTIVITY>
191.13169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       7.877 -10.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.353  -8.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.860  -8.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.323  -7.785   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.799  -6.320   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.817  -8.105   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.786  -6.961   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.280  -7.281   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.804  -8.746   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.834  -9.890   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.341  -9.570   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.358 -11.355   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.249  -6.137   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.773  -7.601   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.267  -7.921   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.209  -9.386   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.763  -6.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.743  -6.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.563  -7.273   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.320  -7.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.288  -5.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.188  -3.848   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.695  -3.527   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.725  -4.672   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.171  -2.063   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.140  -0.918   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.677  -1.743   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.772  -0.497   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.447  -0.409   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.953  -0.729   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.493  -0.729   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.114   0.802   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.521   1.429   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.682   2.960   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.767   0.524   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.448  -3.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.782  -2.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.782  -0.721   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.115  -3.031   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.449  -2.261   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.783  -3.031   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.116  -2.261   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.450  -3.031   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.450  -4.571   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.116  -5.341   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.783  -4.571   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.707  -2.887   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.231  -4.352   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.738  -4.032   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.421  -5.210   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.817  -4.559   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.286  -6.744   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.262  -5.496   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.768  -5.176   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   54                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   48                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   36                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   30   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   36   27   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    7   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
2,4,7,8-Tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,12H,13H,13ah-cyclopenta[12]annulen-6-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₅

Average Mass

772.8410 Da

Monoisotopic Mass

772.33062 Da

IUPAC Name

2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-6-yl 2-methylpropanoate

Traditional Name

2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-6-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)COC3=CC=CC=C3)C2C(OC(C)=O)C1=C

InChI Identifier

InChI=1S/C40H52O15/c1-21(2)37(47)54-32-23(4)31(50-24(5)41)30-35(53-29(45)19-49-28-15-13-12-14-16-28)39(11,55-27(8)44)20-40(30,48)34(46)22(3)17-18-38(9,10)36(52-26(7)43)33(32)51-25(6)42/h12-18,21-22,30-33,35-36,48H,4,19-20H2,1-3,5-11H3

InChI Key

QQKFDAORSCNGEH-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

Species Name	Source	Reference
Euphorbia dendroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Jatrophane diterpenoid
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Ether
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.63	ALOGPS
logP	3.85	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	191.13 m³·mol⁻¹	ChemAxon
Polarizability	78.52 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate (NP0190136)

MOL for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D MOL for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D SDF for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D-SDF for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

PDB for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D PDB for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

SMILES for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

INCHI for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

Structure for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)

3D Structure for NP0190136 (2,4,7,8-tetrakis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-13-oxo-3-[(2-phenoxyacetyl)oxy]-1h,3h,3ah,4h,6h,7h,8h,12h-cyclopenta[12]annulen-6-yl 2-methylpropanoate)