NP-MRD: Showing NP-Card for methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate (NP0141986)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-01 20:25:20 UTC

Updated at

2022-09-01 20:25:20 UTC

NP-MRD ID

NP0141986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate

Description

Methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate is found in Musanga cecropioides. Methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533005011512292D          

 40 43  0  0  0  0            999 V2000
    2.0416   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -1.8968    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  6 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

 92 95  0  0  0  0  0  0  0  0999 V2000
    4.8039    4.4789   -1.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    3.0946   -1.6778 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.6232   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    3.5245    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.1740   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.6798    0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2104    1.2814    1.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.2679    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5517    1.0008    1.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468    0.3315    1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    0.3449    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574   -0.3620    0.6622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8944    0.2278   -0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6690    1.2765    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    1.5241    1.6908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    1.9913   -0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    2.9823    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -0.8320   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451   -1.5114    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2143   -2.3258    1.1856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4631   -3.7770    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -1.8539    0.6780 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5087   -2.5624   -0.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -2.2543    1.6711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697    0.8032   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    0.9275   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    1.1687   -0.5305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1628    2.6509   -0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056    0.8398   -0.7696 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    1.6125   -1.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.6523   -0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -1.1915   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -0.7887    0.5151 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6494   -1.6557    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315   -3.1098    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0207   -1.5523    2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723   -1.5970    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102   -1.3592    0.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -1.7996   -1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859   -1.7452   -2.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    4.6304   -2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    5.0530   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064    4.7974   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    0.8579   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.6288   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    2.3263    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109    1.4373    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    0.7663    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.3701    0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    0.4036    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.9562    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.2517    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -0.1409    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018    2.7775    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    2.9424    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736    3.9966    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -1.4832   -1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8423   -0.2676   -1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -2.1498    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6339   -0.7304    1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463   -2.2520    2.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -3.9072   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -4.3876    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -4.1808    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -3.1508   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -1.9200   -1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -3.3401   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6851   -3.1947    1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.8206   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    0.2342   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    1.7954   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5194    0.0950   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3351    2.8187    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    3.0944   -0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    3.2350   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.7568   -2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238    2.6665   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6220    1.0630   -2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -0.9651   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1089   -1.1544   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.3173   -0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -1.0450   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.0805    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -3.4909   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -3.7118    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -3.2186    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -2.4924    2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.5357    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.7622    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717   -2.1520   -3.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281   -2.4135   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -0.7031   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  6 33  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 29 30  1  6
 29  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 22  1  0
 22 23  1  0
 22 24  1  1
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 18  1  0
 18 13  1  0
 13 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 13 14  1  1
 14 15  2  0
 14 16  1  0
 16 17  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 34 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
  8  6  1  0
 27 11  1  0
 27 29  1  0
 13 12  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
 33 83  1  1
 32 81  1  0
 32 82  1  0
 31 79  1  0
 31 80  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
  8 49  1  6
  9 50  1  0
  9 51  1  0
 10 52  1  0
 12 53  1  1
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 21 64  1  0
 19 59  1  0
 19 60  1  0
 18 57  1  0
 18 58  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
M  END


  Mrv1533005011512292D          

 40 43  0  0  0  0            999 V2000
    2.0416   -0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -1.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -5.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816   -1.8968    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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
  6 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  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
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1(C)C(CCC2(C)C1CC=C1C3C(C)(O)C(C)CCC3(CCC21C)C(=O)OC)C(C)(C)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O7/c1-20-13-16-33(27(36)40-10)18-17-30(5)21(25(33)32(20,7)37)11-12-23-29(4,19-24(34)38-8)22(14-15-31(23,30)6)28(2,3)26(35)39-9/h11,20,22-23,25,37H,12-19H2,1-10H3

> <INCHI_KEY>
YJIVUMOFAMUXNI-UHFFFAOYSA-N

> <FORMULA>
C33H52O7

> <MOLECULAR_WEIGHT>
560.772

> <EXACT_MASS>
560.371304014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.621465204935056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate

> <ALOGPS_LOGP>
6.69

> <JCHEM_LOGP>
5.348221886333334

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.457067179892608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.036278815514973

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
153.27970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-15         0                                  
HETATM    1  C   UNK     0       3.811  -0.389   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.290  -0.632   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.741  -2.071   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.221  -2.315   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.712  -3.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.842  -3.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.684  -7.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.899  -3.914   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.770  -3.266   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.741  -3.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.560  -8.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.220  -8.779   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.212  -9.943   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.733  -9.070   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.237 -10.525   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.357  -5.578   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.066  -4.066   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.648  -7.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.869  -5.287   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.878  -6.451   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.373  -3.832   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.886  -3.541   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   17   26   30                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   11   16   29                                             
CONECT   29   28                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    8   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylic acid	Generator

Chemical Formula

C₃₃H₅₂O₇

Average Mass

560.7720 Da

Monoisotopic Mass

560.37130 Da

IUPAC Name

methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate

Traditional Name

methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1(C)C(CCC2(C)C1CC=C1C3C(C)(O)C(C)CCC3(CCC21C)C(=O)OC)C(C)(C)C(=O)OC

InChI Identifier

InChI=1S/C33H52O7/c1-20-13-16-33(27(36)40-10)18-17-30(5)21(25(33)32(20,7)37)11-12-23-29(4,19-24(34)38-8)22(14-15-31(23,30)6)28(2,3)26(35)39-9/h11,20,22-23,25,37H,12-19H2,1-10H3

InChI Key

YJIVUMOFAMUXNI-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
Musanga cecropioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

Diterpenoid
16-oxosteroid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	6.69	ALOGPS
logP	5.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.28 m³·mol⁻¹	ChemAxon
Polarizability	63.62 Å³	ChemAxon
Number of Rings	4	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

14312911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate (NP0141986)

MOL for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

3D MOL for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

3D SDF for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

3D-SDF for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

PDB for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

3D PDB for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

SMILES for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

INCHI for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

Structure for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)

3D Structure for NP0141986 (methyl 10-hydroxy-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2h-chrysene-6a-carboxylate)