NP-MRD: Showing NP-Card for 2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0238126)

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Record Information

Version

2.0

Created at

2022-09-06 21:27:32 UTC

Updated at

2022-09-06 21:27:33 UTC

NP-MRD ID

NP0238126

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate

Description

12-(Benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-2-yl benzoate belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 12-(Benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]Heptacosan-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513222D          

 55 63  0  0  0  0            999 V2000
    2.6230    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    3.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341    3.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7227   -0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836   -0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -0.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688   -0.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5499    0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    0.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1979    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801    1.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    4.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    4.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.9620    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  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
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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
 29 31  1  0  0  0  0
 31 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 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  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 54  1  0  0  0  0
 16 54  1  0  0  0  0
 29 54  1  0  0  0  0
 18 55  1  0  0  0  0
  4 55  1  0  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
   -5.5880   -0.5060    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0756    3.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5365    1.3337    3.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -0.0212    2.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8612   -1.3551    1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.1674    0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5747   -0.8078   -0.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.7697   -1.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -2.9241   -1.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -1.5756   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117   -2.5554   -3.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5751   -2.3303   -4.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1427   -1.0900   -5.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9333   -0.1001   -4.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1714   -0.3481   -2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -0.1466    0.9495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2257    1.1099    0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6951    1.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8106    1.7231    2.7019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.3708    3.0050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6580   -0.2848    2.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4931    0.2297    3.1759 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    1.1573    2.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -0.2548    3.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7568   -0.2110    4.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336    0.5512    3.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.9102    1.8759 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3221   -0.1068    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7718   -1.2979    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018   -2.4013    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449   -3.6538    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -3.8434    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895   -1.3248   -1.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1092   -2.3386   -2.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.3046   -1.1793 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0292    1.0004   -1.8413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4892    1.1974   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    1.2049   -3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.7243   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    3.3720   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    4.4024   -1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9901    3.7862    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409    3.1363    0.9456 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.5822    1.4503    3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -2.0732    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -1.7540    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909   -2.2042    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -3.5351   -3.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465   -3.0987   -5.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7366   -0.9478   -5.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803    0.8634   -4.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005    0.4434   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    0.1849    4.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -1.3608    2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    0.4453    4.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    0.1711    5.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660   -1.2581    4.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    1.2553    4.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286   -1.8232    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    0.8521    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4829   -2.1241   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -0.6143   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6760    2.3154   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308    0.8699   -3.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477    0.8464   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.7592   -3.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337    0.8446   -3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.0953   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    2.8473   -4.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    2.5660   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9455    4.1688   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    5.7957   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8266    3.6963    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8156    2.5527   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1103    0.6876    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  2  0
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 18 19  1  0
 19 20  1  0
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 29 30  1  1
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  1 56  1  0
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 11 66  1  0
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 20 71  1  1
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 31 80  1  6
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 40 85  1  0
 41 86  1  6
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 54109  1  1
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 48 99  1  0
 48100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 51106  1  0
 52107  1  1
 53108  1  0
M  END


  Mrv1533004191513222D          

 55 63  0  0  0  0            999 V2000
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    3.8595   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7991    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    0.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1327    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9801    1.5686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706    1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385    2.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664    4.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6087    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    5.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    5.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    4.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821    3.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    2.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    0.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546   -1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -2.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -0.9620    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 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
 29 31  1  0  0  0  0
 31 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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 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  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 43 54  1  0  0  0  0
 16 54  1  0  0  0  0
 29 54  1  0  0  0  0
 18 55  1  0  0  0  0
  4 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238126

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C12CC(OC(=O)C3=CC=CC=C3)C34OC5(OC1C3C1OC1(CO)C(O)C1(O)C(OC(=O)C3=CC=CC=C3)C(C)C(C41)C(C)CCCCCCC5O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C43H54O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,23-25,28-35,38,44-45,48-49H,5-6,9,14-15,20-22H2,1-4H3

> <INCHI_KEY>
GAOJDOBUGPSWBF-UHFFFAOYSA-N

> <FORMULA>
C43H54O12

> <MOLECULAR_WEIGHT>
762.893

> <EXACT_MASS>
762.361527179

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.38746081403062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-2-yl benzoate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
5.904212957333332

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.635001855512122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.051306535564915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1494117138941915

> <JCHEM_POLAR_SURFACE_AREA>
173.74

> <JCHEM_REFRACTIVITY>
195.51270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.896   0.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.567   0.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.887   1.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.204  -1.825   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.843  -0.781   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.127   0.397   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.958   1.429   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.159   2.292   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.860   1.172   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.990   3.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.848   4.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.798   6.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.890   6.977   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.464   6.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.514   4.740   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.949  -0.526   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.351  -1.092   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.107  -2.897   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.411  -3.902   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.810  -3.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.556  -1.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.012  -0.915   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.515  -0.579   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.473   0.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.227   0.969   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.835   0.686   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.703   1.924   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.163   2.928   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.158   2.192   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.082   3.661   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.624   3.675   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.912   5.498   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.584   7.277   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.911   8.026   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.603   7.977   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.345   9.495   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.531  10.478   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.974   9.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.232   8.424   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.047   7.441   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.078   3.631   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.649   4.825   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.661   2.122   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.158   1.731   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.416   0.182   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.820   2.503   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.458   1.776   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.978   0.302   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.069  -0.954   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.424  -2.457   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.002  -2.527   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.462  -3.233   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.151  -4.816   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.951   1.182   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.779  -1.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   20   55                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17   21   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   52   55                                             
CONECT   19   18   20                                                       
CONECT   20   19    4   21                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   24                                                       
CONECT   24   23   22   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   54                                             
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   54                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   18   53                                                  
CONECT   53   52                                                            
CONECT   54   43   16   29                                                  
CONECT   55   18    4                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Value	Source
12-(Benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1,.1,.0,.0,.0,]heptacosan-2-yl benzoic acid	Generator
12-(Benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-2-yl benzoic acid	Generator

Chemical Formula

C₄₃H₅₄O₁₂

Average Mass

762.8930 Da

Monoisotopic Mass

762.36153 Da

IUPAC Name

12-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-(propan-2-yl)-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-2-yl benzoate

Traditional Name

12-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(C)C12CC(OC(=O)C3=CC=CC=C3)C34OC5(OC1C3C1OC1(CO)C(O)C1(O)C(OC(=O)C3=CC=CC=C3)C(C)C(C41)C(C)CCCCCCC5O)O2

InChI Identifier

InChI=1S/C43H54O12/c1-23(2)39-21-29(50-36(46)26-16-10-7-11-17-26)42-31-34(39)53-43(54-39,55-42)28(45)20-14-6-5-9-15-24(3)30-25(4)33(51-37(47)27-18-12-8-13-19-27)41(49,32(30)42)38(48)40(22-44)35(31)52-40/h7-8,10-13,16-19,23-25,28-35,38,44-45,48-49H,5-6,9,14-15,20-22H2,1-4H3

InChI Key

GAOJDOBUGPSWBF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1,3-dioxepane
Ortho ester
Carboxylic acid orthoester
Dioxepane
Benzenoid
Monocyclic benzene moiety
Meta-dioxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Meta-dioxolane
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.85	ALOGPS
logP	5.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	195.51 m³·mol⁻¹	ChemAxon
Polarizability	81.39 Å³	ChemAxon
Number of Rings	9	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-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate (NP0238126)

MOL for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D MOL for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D SDF for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D-SDF for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

PDB for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D PDB for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

SMILES for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

INCHI for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

Structure for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)

3D Structure for NP0238126 (2-(benzoyloxy)-10,11,22-trihydroxy-9-(hydroxymethyl)-4-isopropyl-13,15-dimethyl-8,24,26,27-tetraoxaheptacyclo[12.10.1.1⁴,²³.1⁵,²³.0¹,⁶.0⁷,⁹.0¹¹,²⁵]heptacosan-12-yl benzoate)