NP-MRD: Showing NP-Card for methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate (NP0214713)

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Record Information

Version

2.0

Created at

2022-09-05 14:05:41 UTC

Updated at

2022-09-05 14:05:41 UTC

NP-MRD ID

NP0214713

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate

Description

Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]Tetracos-17-ene-6-carboxylate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate is found in Spachea correae. Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]Tetracos-17-ene-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502132D          

 56 61  0  0  0  0            999 V2000
   -1.4692   -6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959   -6.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -6.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2181   -7.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -5.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3149   -4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281   -5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -4.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -5.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478   -4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -5.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -5.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -4.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -4.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4283   -4.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -4.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -5.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596   -6.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -6.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -7.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -7.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -7.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -7.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1584   -8.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -8.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6604   -6.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -7.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5284   -8.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499   -8.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -8.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157   -5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -5.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -6.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -6.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -7.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -8.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -8.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710   -7.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -6.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -7.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640   -7.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8855   -7.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8513   -5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746   -6.4096    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 16 42  1  0  0  0  0
 42 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 50 55  1  0  0  0  0
  5 55  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
    3.6546    4.1156    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    2.9434    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145    2.8397   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    1.5375   -0.7337 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8482    1.4833   -2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763    1.4620   -0.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7916    2.7557   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    2.6883   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.5134    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9206    1.9531    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529    0.2212    0.2084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3402   -1.0085    0.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2076   -1.8763    1.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478   -3.1786    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -3.9184    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -3.7505    0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.9059   -0.0795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1110   -1.3075   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8542   -2.3932   -1.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1235   -2.7538   -3.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -3.1139   -0.8666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031    0.3579    0.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2638    0.1979    1.6367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4850    0.1907    2.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.2640    1.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5582    1.1388    1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4100    2.3612    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0472   -0.0142    1.6339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706    0.3018   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855    0.2693   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273    1.4195   -2.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.4242   -3.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    2.6649   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    2.6423   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    1.6015    0.2443 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6116    0.3464   -0.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0154    0.6905   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4896   -0.8432   -0.9151 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7088   -1.1290   -2.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -2.1832   -3.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438   -2.2536   -4.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -3.0840   -2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -0.8563   -0.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3754   -2.0921   -0.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5793   -3.0284    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657   -4.3218    0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1347   -2.7350    1.9128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.3414   -0.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6931    0.0816   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365    0.6001    1.0069 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5482   -0.3432    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336   -0.5011    0.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584   -1.0400    2.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7416   -1.9244    2.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    0.7295    2.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    1.7537    1.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3075    4.9820    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    4.1724    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    3.6884   -0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    2.8195   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    2.3660   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    1.1851    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    3.1546   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    3.5032    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    2.8658   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.6143    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.0806    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942    2.6733    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    2.4778    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.0275    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9699   -1.6439   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049   -3.9775    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540   -4.9460    2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -3.4362    3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -1.7072    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -3.7190   -3.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212   -2.8700   -3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615   -1.9922   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467   -0.7651    1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    1.2079    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -0.4187    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.2590    2.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7746    3.2330    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1699    2.2637    2.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9080    2.5995    0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428    1.2141   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403   -0.6006   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    3.6101   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535    3.6944   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1174    2.1720    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.6390   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2404   -0.0740   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    1.6264   -2.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201502132D          

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 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214713

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3

> <INCHI_KEY>
VKDXHXWBOARFPD-UHFFFAOYSA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
79.18721774417597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
1.309550762333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.528228623034725

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.874989422657382

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2864760609343833

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999996

> <JCHEM_REFRACTIVITY>
187.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -2.743 -11.852   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.486 -12.742   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.087 -12.099   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.407 -13.558   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.056 -10.566   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.478 -10.423   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.588  -9.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.302  -7.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.341  -6.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.836  -8.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.479  -9.451   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.369  -8.194   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.012  -9.593   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.902  -8.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.436  -8.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.079  -9.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.969  -8.621   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.613 -10.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.305  -8.645   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.813  -8.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.999  -9.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.399  -8.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.972 -10.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.751 -11.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.256 -11.419   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.793 -12.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.697 -14.400   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.312 -13.119   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.849 -14.562   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.367 -14.819   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.868 -15.749   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.366 -12.676   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.010 -14.075   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.762 -15.879   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.763 -16.731   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.039 -14.832   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.833 -12.534   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.943 -13.791   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.586 -15.190   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.120 -15.332   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.696 -16.447   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.189 -11.135   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.656 -10.992   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.299 -12.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.766 -12.249   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.409 -13.648   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.162 -15.452   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.163 -16.304   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.439 -14.406   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.233 -12.107   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.343 -13.364   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.986 -14.763   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.520 -14.905   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.096 -16.020   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.589 -10.708   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.699 -11.965   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    7   55                                             
CONECT    6    5    7                                                       
CONECT    7    6    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   55                                             
CONECT   12   11                                                            
CONECT   13   11   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   42                                             
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   18   26   32                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   16   43                                                  
CONECT   43   42   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50    5   11   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0,.0,.0,.0,]tetracos-17-ene-6-carboxylic acid	Generator
Methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₆

Average Mass

788.8400 Da

Monoisotopic Mass

788.32554 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12OC1C(=C)CC1(O)C3CCC4(C)C5C=CC(=O)OCC5(C(C)OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C3(C)C(OC(C)=O)C(OC(C)=O)C21C

InChI Identifier

InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3

InChI Key

VKDXHXWBOARFPD-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
Spachea correae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

10-hydroxysteroid
Hydroxysteroid
Oxepane
Oxirane carboxylic acid or derivatives
Oxirane carboxylic acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.84	ALOGPS
logP	1.31	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	216.86 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	187.7 m³·mol⁻¹	ChemAxon
Polarizability	79.19 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

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 methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate (NP0214713)

MOL for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

3D MOL for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

3D SDF for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

3D-SDF for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

PDB for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

3D PDB for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

SMILES for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

INCHI for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

Structure for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)

3D Structure for NP0214713 (methyl 3,4,23,24-tetrakis(acetyloxy)-22-[1-(acetyloxy)ethyl]-11-hydroxy-2,5,15-trimethyl-9-methylidene-19-oxo-7,20-dioxahexacyclo[13.9.0.0²,¹².0⁵,¹¹.0⁶,⁸.0¹⁶,²²]tetracos-17-ene-6-carboxylate)