NP-MRD: Showing NP-Card for 25-methoxy-5a-dammar-20-en-3beta,24-diol (NP0041241)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:12:17 UTC

Updated at

2021-06-30 00:15:38 UTC

NP-MRD ID

NP0041241

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-methoxy-5a-dammar-20-en-3beta,24-diol

Provided By

JEOL Database JEOL Logo

Description

25-methoxy-5a-dammar-20-en-3beta,24-diol is found in Aglaia odorata. 25-methoxy-5a-dammar-20-en-3beta,24-diol was first documented in 2012 (Yodsaoue, O. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101123D          

 88 91  0  0  0  0            999 V2000
   -0.2065   -1.3103   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.3389   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.4216   -2.9949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9650   -3.5082   -1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6732   -4.3427   -1.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -5.0129   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.4178   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -4.7525    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -6.1796   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -6.3100   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -7.3816   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3460   -1.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3649    0.5893   -1.9859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9934    1.9990   -1.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8311    1.7808   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    1.2825    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.6482   -1.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.0968   -0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0740    1.2177   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4035    2.4485    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    3.5446    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2858    4.1553    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8654    2.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1971    3.8426    3.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3234    4.8575    3.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1680    5.7555    4.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    5.6444    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3894    6.4434    3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    6.6963    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    4.6072    1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4562    5.2244    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5060    4.1497    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1788    3.0016   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477    3.6071   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.5670   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.0564   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.9496   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.8963   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -4.1695   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -3.0438   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.6831   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.7587   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -5.4608    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -4.3958    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.9122    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -6.7903   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -5.4909   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -6.8662    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -7.9550   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -8.0554   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -7.0141    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.9454   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.6311   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2294   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5033   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.5907   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4033    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.0425    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0070    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.0617   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3793    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6824   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.7831    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5148   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.0390    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.4601   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.4158    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    5.0727   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2318    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.2011    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    3.2749    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    4.3560    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    4.3196    4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    5.2249    5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    7.1327    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.7721    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    7.0535    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    7.4972    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    7.1740    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    6.2805    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    4.0192    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    5.8006    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    5.9326    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.7584    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.6252   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    4.5150   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    3.9224   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.9216   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 33 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 15  1  0  0  0  0
 12  2  1  0  0  0  0
 33 32  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 30 81  1  1  0  0  0
 30 31  1  0  0  0  0
 15 16  1  1  0  0  0
 31 32  1  0  0  0  0
 27 28  1  1  0  0  0
 15 14  1  0  0  0  0
 20 65  1  1  0  0  0
 27 25  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 24 25  1  0  0  0  0
 12 17  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  6  0  0  0
 27 29  1  0  0  0  0
 30 21  1  0  0  0  0
 33 34  1  6  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 17 60  1  6  0  0  0
  5  7  1  0  0  0  0
 33 20  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  7  9  1  0  0  0  0
 30 27  1  0  0  0  0
  7 10  1  6  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 12 52  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 25 73  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 26 74  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
  5 41  1  1  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  6 42  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -0.2065   -1.3103   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.3389   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.4216   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.5082   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -4.3427   -1.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -5.0129   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.4178   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -4.7525    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -6.1796   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -6.3100   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -7.3816   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3460   -1.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3649    0.5893   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.9990   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.7808   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    1.2825    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.6482   -1.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.0968   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.2177   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.4485    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    3.5446    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2858    4.1553    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8654    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    3.8426    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    4.8575    3.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1680    5.7555    4.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    5.6444    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3894    6.4434    3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    6.6963    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    4.6072    1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4562    5.2244    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.1497    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    3.0016   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477    3.6071   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.5670   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.0564   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.9496   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.8963   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -4.1695   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -3.0438   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.6831   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.7587   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -5.4608    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -4.3958    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.9122    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -6.7903   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -5.4909   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -6.8662    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -7.9550   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -8.0554   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -7.0141    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.9454   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.6311   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2294   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5033   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.5907   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4033    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.0425    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0070    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.0617   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3793    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6824   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.7831    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5148   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.0390    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.4601   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.4158    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    5.0727   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2318    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.2011    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    3.2749    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    4.3560    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    4.3196    4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    5.2249    5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    7.1327    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.7721    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    7.0535    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    7.4972    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    7.1740    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    6.2805    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    4.0192    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    5.8006    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    5.9326    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.7584    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.6252   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    4.5150   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    3.9224   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.9216   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 33 15  1  0
 17 18  1  0
 17 15  1  0
 12  2  1  0
 33 32  1  0
  2  1  2  3
 20 21  1  0
 30 81  1  1
 30 31  1  0
 15 16  1  1
 31 32  1  0
 27 28  1  1
 15 14  1  0
 20 65  1  1
 27 25  1  0
 14 13  1  0
  2  3  1  0
  3  4  1  0
 24 25  1  0
 12 17  1  0
 25 26  1  0
 21 22  1  6
 27 29  1  0
 30 21  1  0
 33 34  1  6
 19 20  1  0
  4  5  1  0
 17 60  1  6
  5  7  1  0
 33 20  1  0
  7  8  1  0
 19 18  1  0
  7  9  1  0
 30 27  1  0
  7 10  1  6
 21 23  1  0
  5  6  1  0
 23 24  1  0
 10 11  1  0
  4 39  1  0
  4 40  1  0
 19 63  1  0
 19 64  1  0
 18 61  1  0
 18 62  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 14 55  1  0
 14 56  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
  1 35  1  0
  1 36  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 25 73  1  1
  3 37  1  0
  3 38  1  0
 26 74  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  5 41  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  6 42  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
M  END


  Mrv1652306212101123D          

 88 91  0  0  0  0            999 V2000
   -0.2065   -1.3103   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.3389   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.4216   -2.9949 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9650   -3.5082   -1.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6732   -4.3427   -1.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -5.0129   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.4178   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -4.7525    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -6.1796   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -6.3100   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -7.3816   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3460   -1.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3649    0.5893   -1.9859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9934    1.9990   -1.4757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8311    1.7808   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    1.2825    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.6482   -1.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.0968   -0.4078 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0740    1.2177   -0.0545 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4035    2.4485    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    3.5446    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2858    4.1553    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8654    2.2040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1971    3.8426    3.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3234    4.8575    3.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1680    5.7555    4.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    5.6444    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3894    6.4434    3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    6.6963    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    4.6072    1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4562    5.2244    1.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5060    4.1497    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1788    3.0016   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477    3.6071   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.5670   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.0564   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.9496   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.8963   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -4.1695   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -3.0438   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.6831   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.7587   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -5.4608    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -4.3958    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.9122    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -6.7903   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -5.4909   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -6.8662    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -7.9550   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -8.0554   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -7.0141    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.9454   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.6311   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2294   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5033   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.5907   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4033    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.0425    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0070    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.0617   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3793    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6824   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.7831    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5148   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.0390    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.4601   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.4158    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    5.0727   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2318    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.2011    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    3.2749    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    4.3560    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    4.3196    4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    5.2249    5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    7.1327    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.7721    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    7.0535    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    7.4972    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    7.1740    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    6.2805    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    4.0192    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    5.8006    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    5.9326    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.7584    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.6252   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    4.5150   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    3.9224   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.9216   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 33 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 15  1  0  0  0  0
 12  2  1  0  0  0  0
 33 32  1  0  0  0  0
  2  1  2  3  0  0  0
 20 21  1  0  0  0  0
 30 81  1  1  0  0  0
 30 31  1  0  0  0  0
 15 16  1  1  0  0  0
 31 32  1  0  0  0  0
 27 28  1  1  0  0  0
 15 14  1  0  0  0  0
 20 65  1  1  0  0  0
 27 25  1  0  0  0  0
 14 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 24 25  1  0  0  0  0
 12 17  1  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  6  0  0  0
 27 29  1  0  0  0  0
 30 21  1  0  0  0  0
 33 34  1  6  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
 17 60  1  6  0  0  0
  5  7  1  0  0  0  0
 33 20  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  7  9  1  0  0  0  0
 30 27  1  0  0  0  0
  7 10  1  6  0  0  0
 21 23  1  0  0  0  0
  5  6  1  0  0  0  0
 23 24  1  0  0  0  0
 10 11  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 12 52  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 25 73  1  1  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 26 74  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
  5 41  1  1  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  6 42  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H54O3/c1-20(10-13-26(33)28(4,5)34-9)21-14-18-30(7)22(21)11-12-24-29(6)17-16-25(32)27(2,3)23(29)15-19-31(24,30)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23+,24-,25+,26-,29+,30-,31-/m1/s1

> <INCHI_KEY>
AYXYXPOOWULLBO-DCTCQQGBSA-N

> <FORMULA>
C31H54O3

> <MOLECULAR_WEIGHT>
474.77

> <EXACT_MASS>
474.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
58.40441185075407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5-hydroxy-6-methoxy-6-methylhept-1-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.310951708999999

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390177716

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.001978562642027

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349156607159917

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
140.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5-hydroxy-6-methoxy-6-methylhept-1-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
   -0.2065   -1.3103   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.3389   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.4216   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.5082   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -4.3427   -1.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -5.0129   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.4178   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -4.7525    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -6.1796   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -6.3100   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -7.3816   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3460   -1.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3649    0.5893   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.9990   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.7808   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    1.2825    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.6482   -1.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.0968   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.2177   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.4485    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    3.5446    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2858    4.1553    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8654    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    3.8426    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    4.8575    3.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1680    5.7555    4.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    5.6444    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3894    6.4434    3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    6.6963    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    4.6072    1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4562    5.2244    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.1497    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    3.0016   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477    3.6071   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.5670   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.0564   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.9496   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.8963   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -4.1695   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -3.0438   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.6831   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.7587   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -5.4608    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -4.3958    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.9122    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -6.7903   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -5.4909   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -6.8662    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -7.9550   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -8.0554   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -7.0141    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.9454   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.6311   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2294   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5033   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.5907   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4033    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.0425    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0070    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.0617   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3793    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6824   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.7831    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5148   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.0390    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.4601   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.4158    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    5.0727   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2318    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.2011    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    3.2749    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    4.3560    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    4.3196    4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    5.2249    5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    7.1327    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.7721    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    7.0535    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    7.4972    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    7.1740    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    6.2805    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    4.0192    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    5.8006    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    5.9326    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.7584    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.6252   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    4.5150   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    3.9224   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.9216   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 33 15  1  0
 17 18  1  0
 17 15  1  0
 12  2  1  0
 33 32  1  0
  2  1  2  3
 20 21  1  0
 30 81  1  1
 30 31  1  0
 15 16  1  1
 31 32  1  0
 27 28  1  1
 15 14  1  0
 20 65  1  1
 27 25  1  0
 14 13  1  0
  2  3  1  0
  3  4  1  0
 24 25  1  0
 12 17  1  0
 25 26  1  0
 21 22  1  6
 27 29  1  0
 30 21  1  0
 33 34  1  6
 19 20  1  0
  4  5  1  0
 17 60  1  6
  5  7  1  0
 33 20  1  0
  7  8  1  0
 19 18  1  0
  7  9  1  0
 30 27  1  0
  7 10  1  6
 21 23  1  0
  5  6  1  0
 23 24  1  0
 10 11  1  0
  4 39  1  0
  4 40  1  0
 19 63  1  0
 19 64  1  0
 18 61  1  0
 18 62  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 14 55  1  0
 14 56  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
  1 35  1  0
  1 36  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 25 73  1  1
  3 37  1  0
  3 38  1  0
 26 74  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  5 41  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  6 42  1  0
 11 49  1  0
 11 50  1  0
 11 51  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      -0.207  -1.310  -3.557  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.884  -1.339  -2.770  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.930  -2.422  -2.995  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.965  -3.508  -1.908  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.673  -4.343  -1.830  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.512  -5.013  -3.092  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.675  -5.418  -0.692  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.858  -4.753   0.681  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.663  -6.180  -0.726  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.769  -6.310  -1.003  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.998  -7.382  -0.099  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.174  -0.346  -1.653  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.365   0.589  -1.986  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.993   1.999  -1.476  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.831   1.781  -0.482  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.487   1.283   0.849  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.074   0.648  -1.229  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.083   0.097  -0.408  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.074   1.218  -0.055  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.403   2.449   0.619  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.415   3.545   1.182  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.286   4.155   0.059  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.379   2.865   2.204  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.197   3.843   3.045  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.323   4.857   3.774  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.168   5.755   4.494  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.362   5.644   2.836  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.389   6.443   3.748  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.123   6.696   2.003  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.554   4.607   1.970  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.456   5.224   1.078  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.506   4.150   0.556  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.179   3.002  -0.231  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.648   3.607  -1.586  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.989  -0.567  -3.461  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.355  -2.056  -4.334  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.919  -1.950  -3.050  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.787  -2.896  -3.974  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.809  -4.170  -2.141  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.184  -3.044  -0.942  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.191  -3.683  -1.697  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.143  -5.759  -3.061  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.668  -5.461   1.495  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.884  -4.396   0.821  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.168  -3.912   0.811  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.751  -6.790  -1.631  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.514  -5.491  -0.683  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.756  -6.866   0.122  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.852  -7.955  -0.471  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.139  -8.055  -0.053  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.252  -7.014   0.898  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.430  -0.945  -0.772  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.583   0.631  -3.059  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.272   0.229  -1.486  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.854   2.503  -1.024  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.698   2.591  -2.345  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.123   0.403   0.709  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.152   2.042   1.272  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.762   1.007   1.617  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.350   1.062  -2.151  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.720  -0.379   0.510  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.612  -0.682  -0.967  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.829   0.783   0.607  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.598   1.515  -0.968  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.963   2.039   1.537  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.443   3.460  -0.769  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.291   4.416   0.400  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.865   5.073  -0.355  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.800   2.232   2.889  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.080   2.201   1.685  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.779   3.275   3.784  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.952   4.356   2.441  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.726   4.320   4.522  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.719   5.225   5.094  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.763   7.133   3.173  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.730   5.772   4.309  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.934   7.053   4.478  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.514   7.497   2.642  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.470   7.174   1.265  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.982   6.281   1.477  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.000   4.019   2.722  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.882   5.801   0.253  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.150   5.933   1.651  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.026   3.758   1.435  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.276   4.625  -0.065  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.235   4.515  -1.465  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.197   3.922  -2.204  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.258   2.922  -2.177  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   12    1    3                                                  
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4    7    6   41                                             
CONECT    6    5   42                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   43   44   45                                             
CONECT    9    7   46   47   48                                             
CONECT   10    7   11                                                       
CONECT   11   10   49   50   51                                             
CONECT   12   13    2   17   52                                             
CONECT   13   12   14   53   54                                             
CONECT   14   15   13   55   56                                             
CONECT   15   33   17   16   14                                             
CONECT   16   15   57   58   59                                             
CONECT   17   18   15   12   60                                             
CONECT   18   17   19   61   62                                             
CONECT   19   20   18   63   64                                             
CONECT   20   21   65   19   33                                             
CONECT   21   20   22   30   23                                             
CONECT   22   21   66   67   68                                             
CONECT   23   21   24   69   70                                             
CONECT   24   25   23   71   72                                             
CONECT   25   27   24   26   73                                             
CONECT   26   25   74                                                       
CONECT   27   28   25   29   30                                             
CONECT   28   27   75   76   77                                             
CONECT   29   27   78   79   80                                             
CONECT   30   81   31   21   27                                             
CONECT   31   30   32   82   83                                             
CONECT   32   33   31   84   85                                             
CONECT   33   15   32   34   20                                             
CONECT   34   33   86   87   88                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
   -0.2065   -1.3103   -3.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8841   -1.3389   -2.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304   -2.4216   -2.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650   -3.5082   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6732   -4.3427   -1.8299 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5117   -5.0129   -3.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -5.4178   -0.6916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8581   -4.7525    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -6.1796   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -6.3100   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978   -7.3816   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740   -0.3460   -1.6531 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3649    0.5893   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.9990   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311    1.7808   -0.4815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4873    1.2825    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    0.6482   -1.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0826    0.0968   -0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.2177   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.4485    0.6194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4146    3.5446    1.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2858    4.1553    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787    2.8654    2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971    3.8426    3.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234    4.8575    3.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1680    5.7555    4.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    5.6444    2.8359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3894    6.4434    3.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1226    6.6963    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    4.6072    1.9704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4562    5.2244    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5060    4.1497    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    3.0016   -0.2307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6477    3.6071   -1.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -0.5670   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -2.0564   -4.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193   -1.9496   -3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.8963   -3.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -4.1695   -2.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -3.0438   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.6831   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -5.7587   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -5.4608    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -4.3958    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -3.9122    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -6.7903   -1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135   -5.4909   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -6.8662    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -7.9550   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -8.0554   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525   -7.0141    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.9454   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.6311   -3.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    0.2294   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.5033   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6983    2.5907   -2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1230    0.4033    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    2.0425    1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.0070    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    1.0617   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -0.3793    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6824   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    0.7831    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.5148   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    2.0390    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4434    3.4601   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    4.4158    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    5.0727   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    2.2318    2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    2.2011    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7788    3.2749    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9523    4.3560    2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    4.3196    4.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7192    5.2249    5.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626    7.1327    3.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297    5.7721    4.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    7.0535    4.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5144    7.4972    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    7.1740    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    6.2805    1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9998    4.0192    2.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    5.8006    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504    5.9326    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    3.7584    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756    4.6252   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    4.5150   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    3.9224   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    2.9216   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 33 15  1  0
 17 18  1  0
 17 15  1  0
 12  2  1  0
 33 32  1  0
  2  1  2  3
 20 21  1  0
 30 81  1  1
 30 31  1  0
 15 16  1  1
 31 32  1  0
 27 28  1  1
 15 14  1  0
 20 65  1  1
 27 25  1  0
 14 13  1  0
  2  3  1  0
  3  4  1  0
 24 25  1  0
 12 17  1  0
 25 26  1  0
 21 22  1  6
 27 29  1  0
 30 21  1  0
 33 34  1  6
 19 20  1  0
  4  5  1  0
 17 60  1  6
  5  7  1  0
 33 20  1  0
  7  8  1  0
 19 18  1  0
  7  9  1  0
 30 27  1  0
  7 10  1  6
 21 23  1  0
  5  6  1  0
 23 24  1  0
 10 11  1  0
  4 39  1  0
  4 40  1  0
 19 63  1  0
 19 64  1  0
 18 61  1  0
 18 62  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 14 55  1  0
 14 56  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 12 52  1  1
 13 53  1  0
 13 54  1  0
  1 35  1  0
  1 36  1  0
 16 57  1  0
 16 58  1  0
 16 59  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 25 73  1  1
  3 37  1  0
  3 38  1  0
 26 74  1  0
 29 78  1  0
 29 79  1  0
 29 80  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
  5 41  1  1
  8 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  6 42  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₄O₃

Average Mass

474.7700 Da

Monoisotopic Mass

474.40730 Da

IUPAC Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5-hydroxy-6-methoxy-6-methylhept-1-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

Traditional Name

(1R,2R,5S,7R,10R,11R,14S,15R)-14-[(5R)-5-hydroxy-6-methoxy-6-methylhept-1-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]1([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H54O3/c1-20(10-13-26(33)28(4,5)34-9)21-14-18-30(7)22(21)11-12-24-29(6)17-16-25(32)27(2,3)23(29)15-19-31(24,30)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23+,24-,25+,26-,29+,30-,31-/m1/s1

InChI Key

AYXYXPOOWULLBO-DCTCQQGBSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia odorata	JEOL database	Yodsaoue, O. et al, Phytochem. 76, 83 (2012)

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	6.09	ALOGPS
logP	6.31	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.84 m³·mol⁻¹	ChemAxon
Polarizability	58.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yodsaoue, O. et al. (2012). Yodsaoue, O. et al, Phytochem. 76, 83 (2012). Phytochem..

Showing NP-Card for 25-methoxy-5a-dammar-20-en-3beta,24-diol (NP0041241)

MOL for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

3D MOL for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

3D SDF for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

3D-SDF for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

PDB for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

3D PDB for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

SMILES for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

INCHI for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

Structure for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)

3D Structure for NP0041241 (25-methoxy-5a-dammar-20-en-3beta,24-diol)