NP-MRD: Showing NP-Card for 15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate (NP0202118)

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Record Information

Version

2.0

Created at

2022-09-04 21:16:09 UTC

Updated at

2022-09-04 21:16:09 UTC

NP-MRD ID

NP0202118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Description

Cyclolaudenyl palmitate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cyclolaudenyl palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyclolaudenyl palmitate has been detected, but not quantified in, cereals and cereal products and fats and oils. 15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate is found in Goniophlebium mengtzeense. This could make cyclolaudenyl palmitate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061305162D          

 49 53  0  0  0  0            999 V2000
   -8.5611   -5.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320  -11.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057  -12.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757  -10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949  -12.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -6.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -5.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049  -10.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -9.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -4.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -4.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -5.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -4.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -5.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494  -11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212  -10.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817  -10.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -9.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -8.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -7.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266  -11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439  -11.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158  -10.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -7.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -8.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -6.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -9.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -7.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 35  2  2  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 38 37  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43  7  1  0  0  0  0
 43 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44  8  1  0  0  0  0
 44 32  1  0  0  0  0
 44 38  1  0  0  0  0
 45  9  1  0  0  0  0
 45 30  1  0  0  0  0
 45 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 31  1  0  0  0  0
 46 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47 33  1  0  0  0  0
 47 34  1  0  0  0  0
 47 40  1  0  0  0  0
 47 46  1  0  0  0  0
 48 42  2  0  0  0  0
 49 41  1  0  0  0  0
 49 42  1  0  0  0  0
M  END

     RDKit          3D

131135  0  0  0  0  0  0  0  0999 V2000
  -13.1327    0.1090   -0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3302    0.6358    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2783    2.0916    0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3258   -0.2885    0.7856 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5129   -1.6516    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9504    0.2954    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9409   -0.4629    1.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5588    0.1445    1.5109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7521   -0.5859    2.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8941    0.2806    0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5414   -1.1056   -0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275   -0.6000   -1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    0.4022   -1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6375    1.3873   -2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -0.3738   -0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8225   -0.5362   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -1.4914   -1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9694   -1.3472   -0.5255 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5043   -1.0291   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -2.2555   -1.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    0.1475   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -0.7945    0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2211    0.2509    0.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.0476    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -1.0736    0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    1.1858    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400    2.0471    1.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0964    1.5826    2.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    1.0548    3.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452   -0.1665    2.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3920   -0.3071    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    0.8569    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5961    0.8316   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251   -0.3973   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.2623   -2.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6651   -1.2832   -3.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -1.3965   -2.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7356   -1.4292   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   -0.1128   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4661   -0.3321    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -0.3448    1.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.7721    1.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6960    1.0564    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    0.1522    0.3069 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7325    0.3324    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492    1.3413    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454    1.0049    0.0231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0751    2.4170   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7631   -0.2976   -1.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7360    1.3032   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2979    2.5336    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7225    2.6827   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8720    2.1385    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7218   -0.3075    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2083   -2.2808    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0265   -1.5932   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0378    1.3004    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6317    0.5620   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8792   -1.4993    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7367    1.1661    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7310   -0.1003   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990    1.8683   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    0.8221   -3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    2.0907   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488   -1.4365   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    0.4271   -2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -1.0003   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1087   -2.5358   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.4108   -2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4657   -1.1077    2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5591   -0.6325    0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.8022    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    0.9168    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7501    0.8825   -1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2426    1.7107   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1772   -0.6647   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6653   -1.2764   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8291   -0.1604   -3.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759    0.7464   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1425   -2.2969   -2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305162D          

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M  END
> <DATABASE_ID>
NP0202118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3

> <INCHI_KEY>
JRXHHEVIGCDJBO-UHFFFAOYSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.1528

> <EXACT_MASS>
678.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.94471935585257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
14.813669048333331

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194714955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
209.1007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -15.981  -9.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.126 -21.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.397 -23.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.781 -19.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.150 -22.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.669 -12.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.424 -10.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.729 -19.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.474 -17.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.760  -8.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.117  -8.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.693  -8.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.472  -7.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.049  -8.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.845 -10.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.422 -10.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.201  -9.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.778 -10.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.558  -9.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.134  -9.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.087  -9.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.510  -9.592   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.052 -21.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.880 -20.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.120 -14.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.324 -15.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.759 -20.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.781 -11.354   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.953 -18.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.985 -12.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595 -17.460   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.391 -15.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.188 -14.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.676 -21.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.503 -20.898   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.429 -20.933   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.256 -19.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.341 -13.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.748 -16.285   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.358 -10.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.731  -8.653   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.137 -11.706   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.375 -18.399   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.951 -17.812   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.764 -13.819   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.968 -15.346   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.527  -7.126   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.154  -9.240   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   43                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   42                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   39                                                       
CONECT   27   26   40                                                       
CONECT   28   30   38                                                       
CONECT   29   31   41                                                       
CONECT   30   28   45                                                       
CONECT   31   29   46                                                       
CONECT   32   33   44                                                       
CONECT   33   32   47                                                       
CONECT   34   46   47                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   38                                                  
CONECT   38   28   37   44                                                  
CONECT   39   26   43   46                                                  
CONECT   40   27   45   47                                                  
CONECT   41   29   43   49                                                  
CONECT   42   23   48   49                                                  
CONECT   43    6    7   39   41                                             
CONECT   44    8   32   38   45                                             
CONECT   45    9   30   40   44                                             
CONECT   46   31   34   39   47                                             
CONECT   47   33   34   40   46                                             
CONECT   48   42                                                            
CONECT   49   41   42                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
Cyclolaudenyl palmitic acid	Generator
15-(5,6-Dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoic acid	Generator

Chemical Formula

C₄₇H₈₂O₂

Average Mass

679.1528 Da

Monoisotopic Mass

678.63148 Da

IUPAC Name

15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Traditional Name

15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C

InChI Identifier

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3

InChI Key

JRXHHEVIGCDJBO-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
Goniophlebium mengtzeense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

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	10.61	ALOGPS
logP	14.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	90.94 Å³	ChemAxon
Number of Rings	5	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

HMDB0030508

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002380

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

131751040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate (NP0202118)

MOL for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D MOL for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D SDF for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D-SDF for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

PDB for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D PDB for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

SMILES for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

INCHI for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

Structure for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)

3D Structure for NP0202118 (15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate)