NP-MRD: Showing NP-Card for 3,20-dioxo-28,29-norlupan-17alpha-ol (NP0041918)

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Record Information

Version

2.0

Created at

2021-06-20 23:42:57 UTC

Updated at

2021-06-30 00:16:43 UTC

NP-MRD ID

NP0041918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,20-dioxo-28,29-norlupan-17alpha-ol

Provided By

JEOL Database JEOL Logo

Description

(17R)-17-Hydroxy-28,29-dinorlupane-3,20-dione belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 3,20-dioxo-28,29-norlupan-17alpha-ol is found in Dipterocarpus obtusifolius. 3,20-dioxo-28,29-norlupan-17alpha-ol was first documented in 2012 (Khiev, P., et al.). Based on a literature review very few articles have been published on (17R)-17-Hydroxy-28,29-dinorlupane-3,20-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101423D          

 75 79  0  0  0  0            999 V2000
    2.2879   -5.7698    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.3608    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.0961    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -4.0333    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311   -3.9892    0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5703   -2.5912    0.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4344   -2.2841    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324   -3.0983    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8285    2.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7748    0.1217    1.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3638   -0.3255    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4454   -0.4044    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7484    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -2.2662   -0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4090   -1.3115   -1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6111    0.1092   -0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4913    1.0772   -1.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719    1.2714   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.4436   -1.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9377    1.3691   -2.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0339    2.6886   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    3.1668   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4388   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0430    4.5375   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1535   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.4185   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426    3.0413   -0.5582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4638    2.0940    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7273   -5.0985    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6495   -4.7493    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8505   -0.7525    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.4889    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1856    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.1224    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.2102    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.5176    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.5849    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.6501   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.4396    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -3.2373   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2975   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2914    0.4035   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2219    2.1458   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.4576   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.1245   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.8817   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.5669   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    5.1832   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    5.1958   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    4.0984    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    4.9371   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    3.4890   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.6349   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.1065   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.3366   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.9588    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5906    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9879    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.6314   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.0021   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.3562   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.1142    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 16 15  1  0  0  0  0
 29 11  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  1  0  0  0
 21 22  2  0  0  0  0
 14 15  1  0  0  0  0
 29 30  1  6  0  0  0
 27 28  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 23 25  1  0  0  0  0
 31  7  1  0  0  0  0
 28 29  1  0  0  0  0
 19 20  1  0  0  0  0
 16 29  1  0  0  0  0
 26 23  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 31  1  0  0  0  0
 23 21  1  0  0  0  0
  4  2  1  0  0  0  0
 17 26  1  0  0  0  0
  7  8  1  1  0  0  0
 11 12  1  1  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 13 11  1  0  0  0  0
 31 75  1  1  0  0  0
 17 16  1  0  0  0  0
 13 48  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 16 53  1  1  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
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 19 57  1  0  0  0  0
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 12 45  1  0  0  0  0
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 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 25 64  1  0  0  0  0
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 25 66  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  4 35  1  6  0  0  0
  8 40  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.2879   -5.7698    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.3608    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.0961    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -4.0333    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311   -3.9892    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.5912    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.2841    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324   -3.0983    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8285    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.1217    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.3255    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4454   -0.4044    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7484    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -2.2662   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -1.3115   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1092   -0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4913    1.0772   -1.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719    1.2714   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.4436   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    1.3691   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    2.6886   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    3.1668   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4388   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0430    4.5375   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1535   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.4185   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426    3.0413   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    2.0940    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.6990   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4101   -3.9535   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4534    1.6314   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.0021   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4203   -3.1142    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 16 15  1  0
 29 11  1  0
 13 31  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
 13 14  1  0
 23 24  1  1
 21 22  2  0
 14 15  1  0
 29 30  1  6
 27 28  1  0
 17 18  1  6
 17 19  1  0
 23 25  1  0
 31  7  1  0
 28 29  1  0
 19 20  1  0
 16 29  1  0
 26 23  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4 31  1  0
 23 21  1  0
  4  2  1  0
 17 26  1  0
  7  8  1  1
 11 12  1  1
  2  1  1  0
 20 21  1  0
  2  3  2  0
 13 11  1  0
 31 75  1  1
 17 16  1  0
 13 48  1  6
 26 67  1  1
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 16 53  1  1
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 10 43  1  0
 10 44  1  0
  9 41  1  0
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 24 61  1  0
 24 62  1  0
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 30 72  1  0
 30 73  1  0
 30 74  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
  6 38  1  0
  6 39  1  0
  5 36  1  0
  5 37  1  0
  4 35  1  6
  8 40  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END


  Mrv1652306212101423D          

 75 79  0  0  0  0            999 V2000
    2.2879   -5.7698    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.3608    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.0961    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -4.0333    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311   -3.9892    0.3964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5703   -2.5912    0.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4344   -2.2841    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324   -3.0983    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8285    2.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7748    0.1217    1.3110 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3638   -0.3255    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4454   -0.4044    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7484    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -2.2662   -0.3842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4090   -1.3115   -1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6111    0.1092   -0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4913    1.0772   -1.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719    1.2714   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.4436   -1.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9377    1.3691   -2.5781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0339    2.6886   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    3.1668   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4388   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0430    4.5375   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1535   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.4185   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426    3.0413   -0.5582 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4638    2.0940    0.3366 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7491    0.6990   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7885    0.9204   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.7982    1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7273   -5.0985    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -6.7813    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -5.7860    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.9535   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -4.7493    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -4.1634   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.8860    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.5845    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -2.7712    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.7525    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.4889    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1856    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.1224    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.2102    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.5176    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.5849    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.6501   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.4396    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -3.2373   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2975   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.7432   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.0355    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.4035   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    1.4072   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    2.1458   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.4576   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.1245   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.8817   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.5669   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    5.1832   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    5.1958   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    4.0984    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    4.9371   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    3.4890   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.6349   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.1065   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.3366   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.9588    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5906    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9879    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.6314   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.0021   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.3562   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.1142    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
 16 15  1  0  0  0  0
 29 11  1  0  0  0  0
 13 31  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  1  0  0  0
 21 22  2  0  0  0  0
 14 15  1  0  0  0  0
 29 30  1  6  0  0  0
 27 28  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 23 25  1  0  0  0  0
 31  7  1  0  0  0  0
 28 29  1  0  0  0  0
 19 20  1  0  0  0  0
 16 29  1  0  0  0  0
 26 23  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4 31  1  0  0  0  0
 23 21  1  0  0  0  0
  4  2  1  0  0  0  0
 17 26  1  0  0  0  0
  7  8  1  1  0  0  0
 11 12  1  1  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 13 11  1  0  0  0  0
 31 75  1  1  0  0  0
 17 16  1  0  0  0  0
 13 48  1  6  0  0  0
 26 67  1  1  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 16 53  1  1  0  0  0
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 14 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
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 20 60  1  0  0  0  0
 12 45  1  0  0  0  0
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 12 47  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  4 35  1  6  0  0  0
  8 40  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O3/c1-17(29)18-9-14-28(31)16-15-26(5)19(23(18)28)7-8-21-25(4)12-11-22(30)24(2,3)20(25)10-13-27(21,26)6/h18-21,23,31H,7-16H2,1-6H3/t18-,19+,20-,21+,23+,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
LSXCGKPHGUIMLG-MNYPSPTDSA-N

> <FORMULA>
C28H44O3

> <MOLECULAR_WEIGHT>
428.657

> <EXACT_MASS>
428.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67910362353099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-acetyl-5-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.355682561

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.784372597535146

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.516273611443069

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0103599028527226

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
123.53129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-acetyl-5-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    2.2879   -5.7698    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.3608    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.0961    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -4.0333    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311   -3.9892    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.5912    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.2841    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324   -3.0983    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8285    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.1217    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.3255    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4454   -0.4044    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7484    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -2.2662   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -1.3115   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1092   -0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4913    1.0772   -1.7582 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8719    1.2714   -3.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9061    0.4436   -1.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    1.3691   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    2.6886   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    3.1668   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4388   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0430    4.5375   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1535   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.4185   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426    3.0413   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    2.0940    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.6990   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7885    0.9204   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.7982    1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7273   -5.0985    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -6.7813    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -5.7860    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.9535   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -4.7493    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -4.1634   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.8860    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.5845    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -2.7712    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.7525    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.4889    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1856    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.1224    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.2102    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.5176    2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042   -0.5849    1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.6501   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -2.4396    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -3.2373   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2975   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.7432   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.0355    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914    0.4035   -3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    1.4072   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    2.1458   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.4576   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.1245   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.8817   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.5669   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    5.1832   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    5.1958   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    4.0984    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    4.9371   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    3.4890   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.6349   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.1065   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.3366   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.9588    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5906    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9879    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.6314   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.0021   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.3562   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.1142    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 16 15  1  0
 29 11  1  0
 13 31  1  0
 11 10  1  0
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  9  7  1  0
 13 14  1  0
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  6  5  1  0
  5  4  1  0
  4 31  1  0
 23 21  1  0
  4  2  1  0
 17 26  1  0
  7  8  1  1
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 20 21  1  0
  2  3  2  0
 13 11  1  0
 31 75  1  1
 17 16  1  0
 13 48  1  6
 26 67  1  1
 27 68  1  0
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 28 71  1  0
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 14 49  1  0
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 15 51  1  0
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  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.288  -5.770   2.273  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.124  -5.361   0.832  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.524  -6.096   0.042  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.699  -4.033   0.347  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.231  -3.989   0.396  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.570  -2.591   0.900  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.434  -2.284   1.876  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.632  -3.098   3.039  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.392  -0.829   2.334  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.775   0.122   1.311  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.364  -0.326   0.823  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.445  -0.404   2.084  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.533  -1.748   0.185  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.200  -2.266  -0.384  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.409  -1.312  -1.411  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.611   0.109  -0.844  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.491   1.077  -1.758  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.872   1.271  -3.161  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.906   0.444  -1.945  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.938   1.369  -2.578  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.034   2.689  -1.853  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.142   3.167  -1.601  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.725   3.439  -1.554  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.043   4.537  -0.508  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.270   4.154  -2.834  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.695   2.418  -0.957  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.343   3.041  -0.558  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.464   2.094   0.337  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.749   0.699  -0.286  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.789   0.920  -1.424  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.177  -2.798   1.143  0.00  0.00           C+0
HETATM   32  H   UNK     0       1.727  -5.098   2.926  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.891  -6.781   2.406  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.342  -5.786   2.553  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.410  -3.954  -0.708  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.649  -4.749   1.064  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.668  -4.163  -0.593  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.588  -1.886   0.062  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.555  -2.584   1.379  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.425  -2.771   3.502  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.850  -0.753   3.285  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.408  -0.489   2.573  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.474   0.186   0.472  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.727   1.122   1.755  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.735  -1.210   2.765  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.498   0.518   2.672  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.604  -0.585   1.848  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.224  -1.650  -0.662  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.518  -2.440   0.426  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.339  -3.237  -0.872  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.229  -1.298  -2.300  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.364  -1.743  -1.725  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.253  -0.036   0.035  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.291   0.404  -3.483  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.625   1.407  -3.941  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.222   2.146  -3.221  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.845  -0.458  -2.566  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.291   0.125  -0.967  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.919   0.882  -2.538  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.728   1.567  -3.633  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.865   5.183  -0.840  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.187   5.196  -0.329  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.346   4.098   0.449  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.985   4.937  -3.114  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.214   3.489  -3.697  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.295   4.635  -2.705  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.156   2.107  -0.004  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.240   3.337  -1.435  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.496   3.959   0.018  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.403   2.591   0.608  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.104   1.988   1.266  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.453   1.631  -2.175  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.046   0.002  -1.955  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.717   1.356  -1.043  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.420  -3.114   1.870  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5   31    2   35                                             
CONECT    5    6    4   36   37                                             
CONECT    6    7    5   38   39                                             
CONECT    7    9   31    6    8                                             
CONECT    8    7   40                                                       
CONECT    9   10    7   41   42                                             
CONECT   10   11    9   43   44                                             
CONECT   11   29   10   12   13                                             
CONECT   12   11   45   46   47                                             
CONECT   13   31   14   11   48                                             
CONECT   14   13   15   49   50                                             
CONECT   15   16   14   51   52                                             
CONECT   16   15   29   17   53                                             
CONECT   17   18   19   26   16                                             
CONECT   18   17   54   55   56                                             
CONECT   19   17   20   57   58                                             
CONECT   20   19   21   59   60                                             
CONECT   21   22   23   20                                                  
CONECT   22   21                                                            
CONECT   23   24   25   26   21                                             
CONECT   24   23   61   62   63                                             
CONECT   25   23   64   65   66                                             
CONECT   26   27   23   17   67                                             
CONECT   27   26   28   68   69                                             
CONECT   28   27   29   70   71                                             
CONECT   29   11   30   28   16                                             
CONECT   30   29   72   73   74                                             
CONECT   31   13    7    4   75                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    2.2879   -5.7698    2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.3608    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -6.0961    0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -4.0333    0.3474 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2311   -3.9892    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703   -2.5912    0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4344   -2.2841    1.8760 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324   -3.0983    3.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -0.8285    2.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.1217    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -0.3255    0.8230 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4454   -0.4044    2.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.7484    0.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2003   -2.2662   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -1.3115   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    0.1092   -0.8437 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9377    1.3691   -2.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    2.6886   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1418    3.1668   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    3.4388   -1.5544 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0430    4.5375   -0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    4.1535   -2.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6951    2.4185   -0.9569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3426    3.0413   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    2.0940    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.6990   -0.2861 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7885    0.9204   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -2.7982    1.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7273   -5.0985    2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -6.7813    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423   -5.7860    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -3.9535   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495   -4.7493    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6685   -4.1634   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -1.8860    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -2.5845    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -2.7712    3.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8505   -0.7525    3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.4889    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    0.1856    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    1.1224    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -1.2102    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5177   -2.4396    0.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -3.2373   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -1.2975   -2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -1.7432   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528   -0.0355    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6251    1.4072   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219    2.1458   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450   -0.4576   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.1245   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    0.8817   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283    1.5669   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    5.1832   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874    5.1958   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    4.0984    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    4.9371   -3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    3.4890   -3.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    4.6349   -2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    2.1065   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.3366   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.9588    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5906    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1040    1.9879    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    1.6314   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0460    0.0021   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    1.3562   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -3.1142    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₃

Average Mass

428.6570 Da

Monoisotopic Mass

428.32905 Da

IUPAC Name

(1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-acetyl-5-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

Traditional Name

(1R,2R,5R,8R,9S,10R,13R,14R,19R)-8-acetyl-5-hydroxy-1,2,14,18,18-pentamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C([H])([H])C([H])([H])[C@@]([H])(C(=O)C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C28H44O3/c1-17(29)18-9-14-28(31)16-15-26(5)19(23(18)28)7-8-21-25(4)12-11-22(30)24(2,3)20(25)10-13-27(21,26)6/h18-21,23,31H,7-16H2,1-6H3/t18-,19+,20-,21+,23+,25-,26+,27+,28+/m0/s1

InChI Key

LSXCGKPHGUIMLG-MNYPSPTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Dipterocarpus obtusifolius	JEOL database	Khiev, P., et al, Chem. Pharm. Bull. 60, 955 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Monoterpenoid
11-noriridane monoterpenoid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.83	ALOGPS
logP	5.36	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	123.53 m³·mol⁻¹	ChemAxon
Polarizability	50.68 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66554321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Khiev, P., et al. (2012). Khiev, P., et al, Chem. Pharm. Bull. 60, 955 (2012). Chem. Pharm. Bull..

Showing NP-Card for 3,20-dioxo-28,29-norlupan-17alpha-ol (NP0041918)

MOL for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

3D MOL for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

3D SDF for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

3D-SDF for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

PDB for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

3D PDB for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

SMILES for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

INCHI for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

Structure for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)

3D Structure for NP0041918 (3,20-dioxo-28,29-norlupan-17alpha-ol)