NP-MRD: Showing NP-Card for (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0196611)

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Record Information

Version

2.0

Created at

2022-09-04 14:43:55 UTC

Updated at

2022-09-04 14:43:56 UTC

NP-MRD ID

NP0196611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Description

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is found in Diploknema butyracea. Based on a literature review very few articles have been published on (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosane-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216432D          

 50 54  0  0  1  0            999 V2000
   -6.1334    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056   -2.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1267   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 18 48  1  0  0  0  0
 13 48  1  0  0  0  0
 48 49  1  6  0  0  0
 15 50  1  0  0  0  0
 50  4  1  6  0  0  0
  7 50  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   -9.3881   -2.6902    2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3304   -2.4659    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -3.5588    0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6489   -1.1087    0.5127 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8400   -1.2817   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4345   -0.7519   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3028    0.1720   -1.4191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7723    1.4260   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3787    2.5289   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6277    1.4594    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3577    0.4162   -2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0715    1.0265   -2.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4687    0.4067   -0.9245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9940   -0.9834   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5055    0.2026    0.1863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9243   -0.4232    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838    0.0455    1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.3285    0.6800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2766    0.7089    1.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2189    1.7335    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6268   -0.5613    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.1798    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.1851    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8502    0.7247    1.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    0.1785    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.8933    0.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.8737    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.1849    0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    0.1068   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8868   -0.6065   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    0.1265   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.5966   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6033    0.1716    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8377    0.8772    1.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    0.1997    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2060   -1.2051    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123   -1.9613    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7549   -2.2668   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9862   -1.1830   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831   -0.2178   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.0858   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.6786   -1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    2.5146    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272    1.0075   -0.1856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1443    2.2256   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.7402   -1.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664    1.2169   -0.2987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0091    2.4356    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5594   -0.6752   -0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6607   -1.9071    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1551   -3.6909    2.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3919   -3.4719   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8293   -3.6215    0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2474   -4.5637    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8526   -0.4214    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1445   -2.3261   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6644   -0.6912   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1442   -1.5324   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2356   -0.5220   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1891    2.1152   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -1.7425   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625   -0.9338   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -1.3479   -2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9777    1.1596    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6406   -0.2379    2.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9566   -1.5461    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5993    0.8397    2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420   -0.8430    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502   -0.6740    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9936    2.5219    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -0.8992    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4506   -0.3799   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686   -0.8361    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7471    0.7801    1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7908    0.8515    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9356    0.7981    1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1804   -1.1615    2.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44119  1  0
M  END


  Mrv1652309042216432D          

 50 54  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0196611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(33(2)3)25-30-46(40,41(48)49)32-31-44(35,45)7/h34-38,40H,2,9-32H2,1,3-8H3,(H,48,49)/t34-,35+,36-,37+,38-,40+,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
MWHXKEDEGAOXTB-KUSSNGGKSA-N

> <FORMULA>
C46H78O4

> <MOLECULAR_WEIGHT>
695.126

> <EXACT_MASS>
694.590010992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.18559893382326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_LOGP>
13.560792982333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748312444687649

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184908643

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
206.21690000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.449   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.943   1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.912   3.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.467   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.372  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.467  -2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.163  -3.072   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.917  -3.977   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.570  -3.698   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.517   3.347   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.527   1.633   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.096  -0.476   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   50                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   48                                             
CONECT   14   13                                                            
CONECT   15   13   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20   21   45                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   23   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   19   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   18   13   49                                             
CONECT   49   48                                                            
CONECT   50   15    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(Hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosane-5-carboxylate	Generator

Chemical Formula

C₄₆H₇₈O₄

Average Mass

695.1260 Da

Monoisotopic Mass

694.59001 Da

IUPAC Name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

Traditional Name

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-(hexadecanoyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@@]4(CC[C@@]32C)C(O)=O)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(33(2)3)25-30-46(40,41(48)49)32-31-44(35,45)7/h34-38,40H,2,9-32H2,1,3-8H3,(H,48,49)/t34-,35+,36-,37+,38-,40+,43-,44+,45+,46-/m0/s1

InChI Key

MWHXKEDEGAOXTB-KUSSNGGKSA-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
Diploknema butyracea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-hydroxysteroid
18-oxosteroid
Hydroxysteroid
Oxosteroid
Steroid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	13.56	ChemAxon
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	206.22 m³·mol⁻¹	ChemAxon
Polarizability	89.19 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95502741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154804605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (NP0196611)

MOL for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D MOL for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D SDF for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D-SDF for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

PDB for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D PDB for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

SMILES for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

INCHI for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

Structure for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)

3D Structure for NP0196611 ((1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-9-(hexadecanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid)