NP-MRD: Showing NP-Card for 3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene (NP0034134)

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Record Information

Version

2.0

Created at

2021-06-20 17:57:02 UTC

Updated at

2021-06-30 00:04:19 UTC

NP-MRD ID

NP0034134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene

Provided By

JEOL Database JEOL Logo

Description

24-Methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol, also known as 24-methylene-5α-cholestan-3α,12α,16α-triol, belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Thus, 24-methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol is considered to be a sterol lipid molecule. 24-Methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene is found in Psammoclema sp. 3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene was first documented in 2009 (Holland, I. P., et al.). Based on a literature review very few articles have been published on 24-methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119573D          

 79 82  0  0  0  0            999 V2000
    5.0842   -0.1687   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.8122   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.1730   -1.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8869    2.3616   -0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4116    2.8164   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8847    3.3221   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.7345    0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0239    1.2492    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8483    0.0997    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.8976    2.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3573    0.9391    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7797    1.0255    1.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1203    2.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4823   -0.1678    2.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0842   -0.1687   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.8122   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.1730   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.3616   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    2.8164   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8847    3.3221   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.7345    0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0239    1.2492    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8483    0.0997    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.8976    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.9391    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0596   -0.1203    2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.1379    3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.1678    2.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6784   -1.6913    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4318    0.8686   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7065    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.3039    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.6172    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.6386   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.7635   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    2.4248   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.1036   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.0217   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.6377   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.0084   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0
  8  7  1  0
  7 27  1  0
 14 13  1  0
 17 18  1  0
 13 12  1  0
 15 53  1  6
 23 12  1  0
 23 65  1  6
 16 15  1  0
 25 26  1  0
 21 20  1  0
 11 47  1  6
 21 15  1  0
  8  9  1  0
 21 22  1  1
 23 24  1  0
 12 48  1  1
 12 11  1  0
 27 28  1  1
 27 25  1  0
  7  5  1  0
 25 24  1  0
  5  4  1  0
 27 11  1  0
  4  3  1  0
 19 17  1  0
  3  2  1  0
 19 20  1  0
  2 29  1  0
 17 16  1  0
 29 30  1  0
 21 23  1  0
  5  6  1  0
 15 14  1  0
  2  1  2  3
 11 10  1  0
 29 31  1  0
 19 58  1  0
 19 59  1  0
 17 56  1  1
 16 54  1  0
 16 55  1  0
 20 60  1  0
 20 61  1  0
 14 51  1  0
 14 52  1  0
 13 49  1  0
 13 50  1  0
 25 68  1  6
 24 66  1  0
 24 67  1  0
 10 45  1  0
 10 46  1  0
  8 43  1  1
  7 42  1  6
 18 57  1  0
 26 69  1  0
  9 44  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
  5 38  1  1
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 32  1  0
  1 33  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END


  Mrv1652306202119573D          

 79 82  0  0  0  0            999 V2000
    5.0842   -0.1687   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.8122   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.1730   -1.7243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8869    2.3616   -0.7779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4116    2.8164   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8847    3.3221   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.7345    0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0239    1.2492    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8483    0.0997    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.8976    2.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3573    0.9391    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7797    1.0255    1.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1203    2.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5077   -0.1379    3.3294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4823   -0.1678    2.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9353   -0.3358    2.6228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9031   -0.4571    1.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6784   -1.6913    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    0.6800    0.4398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2808    0.8792    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2912    1.0519    1.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6028    2.3985    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    1.0177    0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4594    2.1028   -0.3731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9923    2.0603   -0.8518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7886    0.8682   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    2.1128    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0815    3.5030    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    1.6117   -2.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8850    1.7257   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.0347   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.6974   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.4736   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.3943   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.3008   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.2205   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.1266    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    3.6814    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    3.9724   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.9221   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.4961   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    0.8740   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.0181    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.5804    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.6469    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.0821    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.0050    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.9599    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.0381    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.0820    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -1.0256    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.7292    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.0756    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -1.2422    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    0.5023    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357   -0.4740    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084   -2.4093    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3383    0.4717   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.6098    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    0.0172   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    1.7523   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    2.6272    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    2.4156    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.2326    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.0525    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    3.0990    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.9639   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.8997   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    0.8686   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7065    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.3039    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.6172    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.6386   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.7635   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    2.4248   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.1036   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.0217   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.6377   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.0084   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0  0  0  0
  8  7  1  0  0  0  0
  7 27  1  0  0  0  0
 14 13  1  0  0  0  0
 17 18  1  0  0  0  0
 13 12  1  0  0  0  0
 15 53  1  6  0  0  0
 23 12  1  0  0  0  0
 23 65  1  6  0  0  0
 16 15  1  0  0  0  0
 25 26  1  0  0  0  0
 21 20  1  0  0  0  0
 11 47  1  6  0  0  0
 21 15  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  1  0  0  0  0
 12 48  1  1  0  0  0
 12 11  1  0  0  0  0
 27 28  1  1  0  0  0
 27 25  1  0  0  0  0
  7  5  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 27 11  1  0  0  0  0
  4  3  1  0  0  0  0
 19 17  1  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  0  0  0  0
  2 29  1  0  0  0  0
 17 16  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  2  3  0  0  0
 11 10  1  0  0  0  0
 29 31  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 17 56  1  1  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 25 68  1  6  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  8 43  1  1  0  0  0
  7 42  1  6  0  0  0
 18 57  1  0  0  0  0
 26 69  1  0  0  0  0
  9 44  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
  5 38  1  1  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 29 73  1  6  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034134

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
TXNNVGFGCZGHTJ-MRJHAOBPSA-N

> <FORMULA>
C28H48O3

> <MOLECULAR_WEIGHT>
432.689

> <EXACT_MASS>
432.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.13262420318648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.918265933333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.117089727449823

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.478414446133506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562504285066

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
127.20059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
    5.0842   -0.1687   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.8122   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.1730   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.3616   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    2.8164   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8847    3.3221   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.7345    0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0239    1.2492    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8483    0.0997    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.8976    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.9391    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7797    1.0255    1.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1203    2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.1379    3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.1678    2.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9353   -0.3358    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9031   -0.4571    1.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6784   -1.6913    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    0.6800    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    0.8792    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    1.0519    1.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6028    2.3985    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    1.0177    0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4594    2.1028   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    2.0603   -0.8518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7886    0.8682   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    2.1128    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0815    3.5030    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    1.6117   -2.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8850    1.7257   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.0347   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.6974   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.4736   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.3943   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.3008   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.2205   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.1266    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    3.6814    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    3.9724   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.9221   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.4961   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    0.8740   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.0181    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.5804    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.6469    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.0821    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.0050    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.9599    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.0381    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.0820    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -1.0256    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.7292    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.0756    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -1.2422    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    0.5023    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357   -0.4740    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084   -2.4093    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3383    0.4717   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.6098    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    0.0172   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    1.7523   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    2.6272    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    2.4156    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.2326    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.0525    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    3.0990    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.9639   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.8997   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    0.8686   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7065    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.3039    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.6172    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.6386   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.7635   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    2.4248   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.1036   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.0217   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.6377   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.0084   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0
  8  7  1  0
  7 27  1  0
 14 13  1  0
 17 18  1  0
 13 12  1  0
 15 53  1  6
 23 12  1  0
 23 65  1  6
 16 15  1  0
 25 26  1  0
 21 20  1  0
 11 47  1  6
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  8  9  1  0
 21 22  1  1
 23 24  1  0
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 12 11  1  0
 27 28  1  1
 27 25  1  0
  7  5  1  0
 25 24  1  0
  5  4  1  0
 27 11  1  0
  4  3  1  0
 19 17  1  0
  3  2  1  0
 19 20  1  0
  2 29  1  0
 17 16  1  0
 29 30  1  0
 21 23  1  0
  5  6  1  0
 15 14  1  0
  2  1  2  3
 11 10  1  0
 29 31  1  0
 19 58  1  0
 19 59  1  0
 17 56  1  1
 16 54  1  0
 16 55  1  0
 20 60  1  0
 20 61  1  0
 14 51  1  0
 14 52  1  0
 13 49  1  0
 13 50  1  0
 25 68  1  6
 24 66  1  0
 24 67  1  0
 10 45  1  0
 10 46  1  0
  8 43  1  1
  7 42  1  6
 18 57  1  0
 26 69  1  0
  9 44  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
  5 38  1  1
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 29 73  1  6
 30 74  1  0
 30 75  1  0
 30 76  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 32  1  0
  1 33  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       5.084  -0.169  -1.072  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.579   0.812  -1.841  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.107   1.173  -1.724  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.887   2.362  -0.778  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.412   2.816  -0.620  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.885   3.322  -1.967  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.491   1.734   0.021  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.024   1.249   1.407  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.848   0.100   1.254  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.196   0.898   2.272  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.357   0.939   1.288  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.780   1.026   1.860  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.060  -0.120   2.845  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.508  -0.138   3.329  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.482  -0.168   2.147  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.935  -0.336   2.623  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.903  -0.457   1.444  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.678  -1.691   0.763  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.738   0.680   0.440  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.281   0.879   0.002  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.291   1.052   1.190  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.603   2.398   1.892  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.801   1.018   0.680  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.459   2.103  -0.373  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.992   2.060  -0.852  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.789   0.868  -1.611  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.998   2.113   0.332  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.081   3.503   1.014  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.391   1.612  -2.855  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885   1.726  -2.529  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.212   1.035  -4.262  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.460  -0.697  -0.356  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.123  -0.474  -1.121  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.710   1.394  -2.721  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.547   0.301  -1.370  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.470   3.220  -1.138  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.305   2.127   0.208  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.445   3.681   0.056  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.017   3.972  -1.833  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.641   3.922  -2.486  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.598   2.496  -2.625  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.490   0.874  -0.661  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.618   2.018   1.912  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.324  -0.580   0.796  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.333   1.647   3.060  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.102  -0.082   2.752  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.304  -0.005   0.721  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.874   1.960   2.423  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.400  -0.038   3.717  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.831  -1.082   2.368  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.656  -1.026   3.957  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.699   0.729   3.971  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.239  -1.076   1.573  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.003  -1.242   3.238  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.231   0.502   3.264  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.936  -0.474   1.810  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.808  -2.409   1.406  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.338   0.472  -0.455  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.126   1.610   0.871  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.975   0.017  -0.605  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.244   1.752  -0.660  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.902   2.627   2.698  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.602   2.416   2.337  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.567   3.233   1.184  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.675   0.053   0.165  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.676   3.099   0.024  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.104   1.964  -1.249  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.831   2.900  -1.533  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.432   0.869  -2.341  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.065   3.707   1.445  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.887   4.304   0.294  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.353   3.617   1.823  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.003   2.639  -2.860  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.400   0.764  -2.622  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.372   2.425  -3.218  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.039   2.104  -1.512  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.159   1.022  -4.561  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.755   1.638  -4.999  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.592   0.008  -4.324  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    3   29    1                                                  
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5    7    4    6   38                                             
CONECT    6    5   39   40   41                                             
CONECT    7    8   27    5   42                                             
CONECT    8   10    7    9   43                                             
CONECT    9    8   44                                                       
CONECT   10    8   11   45   46                                             
CONECT   11   47   12   27   10                                             
CONECT   12   13   23   48   11                                             
CONECT   13   14   12   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   53   16   21   14                                             
CONECT   16   15   17   54   55                                             
CONECT   17   18   19   16   56                                             
CONECT   18   17   57                                                       
CONECT   19   17   20   58   59                                             
CONECT   20   21   19   60   61                                             
CONECT   21   20   15   22   23                                             
CONECT   22   21   62   63   64                                             
CONECT   23   12   65   24   21                                             
CONECT   24   23   25   66   67                                             
CONECT   25   26   27   24   68                                             
CONECT   26   25   69                                                       
CONECT   27    7   28   25   11                                             
CONECT   28   27   70   71   72                                             
CONECT   29    2   30   31   73                                             
CONECT   30   29   74   75   76                                             
CONECT   31   29   77   78   79                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
    5.0842   -0.1687   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    0.8122   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073    1.1730   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869    2.3616   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    2.8164   -0.6196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8847    3.3221   -1.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    1.7345    0.0212 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0239    1.2492    1.4068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8483    0.0997    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.8976    2.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.9391    1.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7797    1.0255    1.8603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1203    2.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -0.1379    3.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4823   -0.1678    2.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9353   -0.3358    2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9031   -0.4571    1.4441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6784   -1.6913    0.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7380    0.6800    0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2808    0.8792    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    1.0519    1.1895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6028    2.3985    1.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    1.0177    0.6804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4594    2.1028   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    2.0603   -0.8518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7886    0.8682   -1.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    2.1128    0.3323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0815    3.5030    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906    1.6117   -2.8546 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8850    1.7257   -2.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2124    1.0347   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.6974   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.4736   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    1.3943   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.3008   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695    3.2205   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    2.1266    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    3.6814    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    3.9724   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.9221   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980    2.4961   -2.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900    0.8740   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    2.0181    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.5804    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327    1.6469    3.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -0.0821    2.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -0.0050    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740    1.9599    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002   -0.0381    3.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -1.0820    2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564   -1.0256    3.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6992    0.7292    3.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392   -1.0756    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   -1.2422    3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2306    0.5023    3.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357   -0.4740    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8084   -2.4093    1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3383    0.4717   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1255    1.6098    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9754    0.0172   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2444    1.7523   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018    2.6272    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6017    2.4156    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5668    3.2326    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6749    0.0525    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764    3.0990    0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1037    1.9639   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    2.8997   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4318    0.8686   -2.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.7065    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.3039    0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    3.6172    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.6386   -2.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.7635   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    2.4248   -3.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.1036   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    1.0217   -4.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    1.6377   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916    0.0084   -4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0
  8  7  1  0
  7 27  1  0
 14 13  1  0
 17 18  1  0
 13 12  1  0
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 23 12  1  0
 23 65  1  6
 16 15  1  0
 25 26  1  0
 21 20  1  0
 11 47  1  6
 21 15  1  0
  8  9  1  0
 21 22  1  1
 23 24  1  0
 12 48  1  1
 12 11  1  0
 27 28  1  1
 27 25  1  0
  7  5  1  0
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  5  4  1  0
 27 11  1  0
  4  3  1  0
 19 17  1  0
  3  2  1  0
 19 20  1  0
  2 29  1  0
 17 16  1  0
 29 30  1  0
 21 23  1  0
  5  6  1  0
 15 14  1  0
  2  1  2  3
 11 10  1  0
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 24 66  1  0
 24 67  1  0
 10 45  1  0
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  8 43  1  1
  7 42  1  6
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  9 44  1  0
 22 62  1  0
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 22 64  1  0
 28 70  1  0
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  5 38  1  1
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
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 30 75  1  0
 30 76  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  1 32  1  0
  1 33  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
24-Methylene-5a-cholestan-3a,12a,16a-triol	Generator
24-Methylene-5α-cholestan-3α,12α,16α-triol	Generator

Chemical Formula

C₂₈H₄₈O₃

Average Mass

432.6890 Da

Monoisotopic Mass

432.36035 Da

IUPAC Name

(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

Traditional Name

(1S,2S,5R,7S,10R,11S,13R,14R,15S,16S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,13,16-triol

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H48O3/c1-16(2)17(3)7-8-18(4)26-24(30)14-23-21-10-9-19-13-20(29)11-12-27(19,5)22(21)15-25(31)28(23,26)6/h16,18-26,29-31H,3,7-15H2,1-2,4-6H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27+,28-/m1/s1

InChI Key

TXNNVGFGCZGHTJ-MRJHAOBPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Psammoclema sp.	JEOL database	Holland, I. P., et al, J. Nat. Prod. 72, 102 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-alpha-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Hydroxysteroid
12-hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Ergosterols and C24-methyl derivatives (LMST01031089 )

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	4.41	ALOGPS
logP	4.92	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.48	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	127.2 m³·mol⁻¹	ChemAxon
Polarizability	53.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

24627911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25208282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Holland, I. P., et al. (2009). Holland, I. P., et al, J. Nat. Prod. 72, 102 (2009). J. Nat. Prod..

Showing NP-Card for 3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene (NP0034134)

MOL for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

3D MOL for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

3D SDF for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

3D-SDF for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

PDB for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

3D PDB for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

SMILES for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

INCHI for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

Structure for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)

3D Structure for NP0034134 (3alpha,12alpha,16alpha-trihydroxy-24-methylcholest-24(28)-ene)