NP-MRD: Showing NP-Card for 4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol (NP0030325)

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Record Information

Version

2.0

Created at

2021-06-19 21:42:43 UTC

Updated at

2021-06-29 23:58:13 UTC

NP-MRD ID

NP0030325

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol

Provided By

JEOL Database JEOL Logo

Description

4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol is found in Pseudoplexaurd flagellosa. 4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol was first documented in 2001 (Reynolds, W. F., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123423D          

 85 88  0  0  0  0            999 V2000
   -5.7922   -2.2026    6.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -2.4223    5.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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   -0.4141    1.6915   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.1609   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.2630   -7.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -0.3188   -6.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.0216   -8.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.0163   -9.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    2.0043   -9.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.6291  -10.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.3877   -8.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -2.0532   -7.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.7278   -9.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.9831    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5757    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.3083    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.3038    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.5284    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -0.7026    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.8874    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.0860    6.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4736    5.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.2511    5.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 13  1  0
 30 29  1  0
 18 19  1  0
 29 28  1  0
 19 20  1  0
 10 28  1  0
 19 21  1  0
 32 31  1  0
 21 22  2  0
  8  7  1  0
 22 23  1  0
  8 31  1  0
 23 25  1  0
 25 26  1  0
 10 11  1  0
 25 27  1  0
 28 15  1  0
 32 33  1  0
 13 12  1  0
 31 81  1  1
 12 11  1  0
  5  4  1  0
 13 15  1  0
  8  9  1  6
  6  5  1  0
 13 14  1  6
  6  7  1  0
 23 24  1  0
  5 32  1  0
  4  2  1  0
  8 10  1  0
  2  1  1  0
 31 30  1  0
  2  3  2  0
  6 38  1  0
  6 39  1  0
  5 37  1  1
 32 82  1  6
  7 40  1  0
  7 41  1  0
 30 79  1  0
 30 80  1  0
 29 77  1  0
 29 78  1  0
 10 45  1  1
 28 76  1  6
 12 48  1  0
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 11 46  1  0
 11 47  1  0
 15 53  1  6
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  6
 25 69  1  6
 26 70  1  0
 26 71  1  0
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 27 73  1  0
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 27 75  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306192123423D          

 85 88  0  0  0  0            999 V2000
   -5.7922   -2.2026    6.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -2.4223    5.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -3.5180    5.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -1.2283    5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -1.2770    4.3876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9669   -1.5412    3.0354 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9822   -1.4353    1.8759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2218   -0.0814    1.8283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2430    1.0414    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.1427    0.7268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6171   -0.3845   -0.7023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825   -0.5067   -1.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4491    0.7248   -1.7498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2841    1.9355   -2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    1.0727   -0.3197 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665    0.0699   -0.0488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6380   -0.3075   -1.4122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8058    0.4398   -2.4747 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7774   -0.3216   -3.8289 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1967   -0.5764   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.4246   -4.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1014   -5.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    0.6496   -6.6707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2490    0.6853   -6.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818    0.0649   -8.0826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0183    0.9828   -9.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -1.3548   -8.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    1.1123    0.7488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3963    1.3641    2.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6783    1.4131    3.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5371    0.1367    3.2248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5434    0.0677    4.4093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8565    0.2397    5.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0927   -3.1658    7.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   -1.5744    7.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6652   -1.7386    6.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956   -2.0825    4.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -0.8554    2.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -2.5420    3.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601   -2.2587    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404   -1.5996    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996    0.8195    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.1667    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    2.0167    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -1.0098    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1973   -1.3120   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915    0.4209   -1.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9221   -0.6723   -2.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859   -1.4156   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.2888   -1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982    2.7804   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.6975   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.0710   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.5107    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.8332    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.0323   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.3945   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.4067   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -1.3040   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.3589   -4.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -1.2347   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -1.0649   -5.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4437   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.1218   -5.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.6915   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.1609   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.2630   -7.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -0.3188   -6.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.0216   -8.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.0163   -9.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    2.0043   -9.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.6291  -10.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.3877   -8.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -2.0532   -7.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.7278   -9.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.9831    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5757    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.3083    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.3038    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.5284    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -0.7026    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.8874    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.0860    6.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4736    5.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.2511    5.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
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 32 31  1  0  0  0  0
 21 22  2  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
  8 31  1  0  0  0  0
 23 25  1  0  0  0  0
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 13 12  1  0  0  0  0
 31 81  1  1  0  0  0
 12 11  1  0  0  0  0
  5  4  1  0  0  0  0
 13 15  1  0  0  0  0
  8  9  1  6  0  0  0
  6  5  1  0  0  0  0
 13 14  1  6  0  0  0
  6  7  1  0  0  0  0
 23 24  1  0  0  0  0
  5 32  1  0  0  0  0
  4  2  1  0  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  1  0  0  0  0
  2  3  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 37  1  1  0  0  0
 32 82  1  6  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 10 45  1  1  0  0  0
 28 76  1  6  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 15 53  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  6  0  0  0
 25 69  1  6  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030325

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h9-10,19-22,24-29H,11-18H2,1-8H3/b10-9+/t20-,21+,22-,24-,25-,26-,27+,28-,29-,30+,31-/m0/s1

> <INCHI_KEY>
ZHXLZIKBHWMCBM-DRNCQWBBSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.187484252658756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7S,10S,11R,14S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
6.37

> <JCHEM_LOGP>
8.249664188333334

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003184714050639

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
139.05479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7S,10S,11R,14S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
   -5.7922   -2.2026    6.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7249   -2.4223    5.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2792   -3.5180    5.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389   -1.2283    5.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -1.2770    4.3876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9669   -1.5412    3.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3982    2.7804   -2.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    1.6975   -3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    2.0710   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.5107    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -0.8332    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.0323   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760   -1.3945   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050    1.4067   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139   -1.3040   -3.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.3589   -4.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -1.2347   -3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -1.0649   -5.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    1.4437   -5.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -1.1218   -5.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    1.6915   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874    1.1609   -5.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310    1.2630   -7.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -0.3188   -6.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    0.0216   -8.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    1.0163   -9.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    2.0043   -9.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.6291  -10.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114   -1.3877   -8.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6176   -2.0532   -7.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266   -1.7278   -9.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.9831    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    0.5757    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544    2.3083    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    2.3038    3.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.5284    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385   -0.7026    3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683    0.8874    4.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.0860    6.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4736    5.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574    1.2511    5.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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  5  4  1  0
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  8  9  1  6
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  6  7  1  0
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  5 32  1  0
  4  2  1  0
  8 10  1  0
  2  1  1  0
 31 30  1  0
  2  3  2  0
  6 38  1  0
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 33 83  1  0
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  9 42  1  0
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 24 66  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.792  -2.203   6.951  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.725  -2.422   5.923  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.279  -3.518   5.615  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.339  -1.228   5.396  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.307  -1.277   4.388  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.967  -1.541   3.035  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.982  -1.435   1.876  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.222  -0.081   1.828  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.243   1.041   1.506  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.091  -0.143   0.727  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.617  -0.385  -0.702  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.483  -0.507  -1.721  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.449   0.725  -1.750  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.284   1.936  -2.359  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.938   1.073  -0.320  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.067   0.070  -0.049  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.638  -0.308  -1.412  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.806   0.440  -2.475  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.777  -0.322  -3.829  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.197  -0.576  -4.359  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.019   0.425  -4.901  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -0.101  -5.601  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.764   0.650  -6.671  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.249   0.685  -6.294  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.482   0.065  -8.083  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.018   0.983  -9.187  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.019  -1.355  -8.296  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.180   1.112   0.749  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.396   1.364   2.148  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.678   1.413   3.230  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.537   0.137   3.225  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.543   0.068   4.409  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.857   0.240   5.775  0.00  0.00           C+0
HETATM   34  H   UNK     0      -6.093  -3.166   7.373  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.406  -1.574   7.758  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.665  -1.739   6.485  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.596  -2.083   4.616  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.811  -0.855   2.890  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.416  -2.542   3.034  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.260  -2.259   1.955  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.540  -1.600   0.947  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.800   0.820   0.589  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.990   1.167   2.294  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.769   2.017   1.371  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.464  -1.010   0.979  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.197  -1.312  -0.743  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.292   0.421  -1.010  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.922  -0.672  -2.711  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.086  -1.416  -1.488  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.097   2.289  -1.718  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.398   2.780  -2.505  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.733   1.698  -3.327  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.402   2.071  -0.345  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.839   0.511   0.591  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.709  -0.833   0.457  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.696  -0.032  -1.481  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.576  -1.395  -1.542  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.305   1.407  -2.644  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.314  -1.304  -3.672  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.758   0.359  -4.466  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.761  -1.235  -3.692  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.169  -1.065  -5.341  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.342   1.444  -5.107  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.316  -1.122  -5.393  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.414   1.692  -6.675  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.387   1.161  -5.316  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.831   1.263  -7.018  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.682  -0.319  -6.231  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.609   0.022  -8.211  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.112   1.016  -9.194  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.644   2.004  -9.063  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.693   0.629 -10.172  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.111  -1.388  -8.243  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.618  -2.053  -7.556  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.727  -1.728  -9.284  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.801   1.983   0.505  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.112   0.576   2.412  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.954   2.308   2.154  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.304   2.304   3.105  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.161   1.528   4.188  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.839  -0.703   3.372  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.268   0.887   4.332  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.560   0.086   6.600  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.034  -0.474   5.897  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.457   1.251   5.896  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   32   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    8    6   40   41                                             
CONECT    8    7   31    9   10                                             
CONECT    9    8   42   43   44                                             
CONECT   10   28   11    8   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   13   11   48   49                                             
CONECT   13   18   12   15   14                                             
CONECT   14   13   50   51   52                                             
CONECT   15   16   28   13   53                                             
CONECT   16   15   17   54   55                                             
CONECT   17   16   18   56   57                                             
CONECT   18   17   13   19   58                                             
CONECT   19   18   20   21   59                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63                                                  
CONECT   22   21   23   64                                                  
CONECT   23   22   25   24   65                                             
CONECT   24   23   66   67   68                                             
CONECT   25   23   26   27   69                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   73   74   75                                             
CONECT   28   29   10   15   76                                             
CONECT   29   30   28   77   78                                             
CONECT   30   29   31   79   80                                             
CONECT   31   32    8   81   30                                             
CONECT   32   31   33    5   82                                             
CONECT   33   32   83   84   85                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

(1S,2R,5S,6S,7S,10S,11R,14S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

Traditional Name

(1S,2R,5S,6S,7S,10S,11R,14S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H52O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h9-10,19-22,24-29H,11-18H2,1-8H3/b10-9+/t20-,21+,22-,24-,25-,26-,27+,28-,29-,30+,31-/m0/s1

InChI Key

ZHXLZIKBHWMCBM-DRNCQWBBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoplexaurd flagellosa	JEOL database	Reynolds, W. F., et al, Magn. Reson. Chem. 39, 94 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.37	ALOGPS
logP	8.25	ChemAxon
logS	-7.9	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	6	ChemAxon
Refractivity	139.05 m³·mol⁻¹	ChemAxon
Polarizability	58.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Reynolds, W. F., et al. (2001). Reynolds, W. F., et al, Magn. Reson. Chem. 39, 94 (2001). Mag. Reson. Chem..

Showing NP-Card for 4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol (NP0030325)

MOL for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

3D MOL for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

3D SDF for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

3D-SDF for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

PDB for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

3D PDB for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

SMILES for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

INCHI for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

Structure for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)

3D Structure for NP0030325 (4alpha, 24R-dimethyl-5alpha-cholest-22-en-3beta-ol)