NP-MRD: Showing NP-Card for Hippuristerone I (NP0026504)

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Record Information

Version

2.0

Created at

2021-06-19 18:21:44 UTC

Updated at

2021-06-29 23:52:04 UTC

NP-MRD ID

NP0026504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hippuristerone I

Provided By

JEOL Database JEOL Logo

Description

Hippuristerone I is found in Isis hippuris. Hippuristerone I was first documented in 2003 (Sheu, J.-H., et al.). Based on a literature review very few articles have been published on (1R,2S,3S)-4-hydroxy-2,3,4-trimethyl-1-[(1'S,2S,2'S,3S,7'S,10'R,11'S,15'S)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-3-yl]pentyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120213D          

 86 90  0  0  0  0            999 V2000
    4.9564    0.1985   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.2902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.8168   -1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5901    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    2.6128    0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112    3.2970    1.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8549    3.6791    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5086    1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    5.8356    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.6003    3.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5229    4.9072    4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    5.6299    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.3365    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.9833    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.5319   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8811    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6152    0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2828   -0.0716    1.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5829   -1.4314    2.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2128   -1.7261    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6579   -2.9433    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -4.2291    0.8545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8669   -5.4704    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9493   -5.5775   -1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6162   -6.8901   -1.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6458   -7.0020   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.0569   -3.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -5.8059   -3.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -4.5070   -3.2957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6048   -4.3174   -1.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0908   -4.1567   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.0631   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2014   -1.7288   -1.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4956   -1.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.3789    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0900    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.5179    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.0156   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -0.7087   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    3.3890   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    2.5447    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    4.2701    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    4.2534    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    2.7826    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.3148    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    5.7223    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    6.2073    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    6.6120    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.0973    4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    5.8468    4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    4.9799    5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    5.5670    4.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    5.4315    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.6551    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.9632    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    3.6054   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0352   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.4198   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2361    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.4921    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3594    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1779    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.8851    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7943    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -4.3470    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1635    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -5.4518    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -6.3566    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -5.6285   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -6.9793   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.7382   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -5.7815   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.9403   -4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -3.6734   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -4.4923   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -3.3340   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -3.9560   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -5.0502   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -3.2375   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7888   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5539   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.3842   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.5484   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.0019    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.8554    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.8603    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 32 21  1  0  0  0  0
 25 24  1  0  0  0  0
 17 14  1  0  0  0  0
 30 29  1  0  0  0  0
 14 15  1  6  0  0  0
 30 24  1  0  0  0  0
 24 69  1  6  0  0  0
 20 63  1  6  0  0  0
 32 33  1  0  0  0  0
 14 16  1  0  0  0  0
 21 20  1  0  0  0  0
 21 64  1  1  0  0  0
 32 30  1  0  0  0  0
 35 34  1  0  0  0  0
 14  5  1  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 35 20  1  0  0  0  0
  6  8  1  0  0  0  0
 28 26  1  0  0  0  0
  8 10  1  0  0  0  0
 28 29  1  0  0  0  0
 10 11  1  0  0  0  0
 26 25  1  0  0  0  0
 10 12  1  0  0  0  0
 20 19  1  0  0  0  0
 10 13  1  1  0  0  0
 19 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 35  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
  5  4  1  0  0  0  0
 24 23  1  0  0  0  0
 32 79  1  6  0  0  0
 30 31  1  1  0  0  0
  4  2  1  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  1  0  0  0
  2  3  2  0  0  0  0
 17 16  1  1  0  0  0
 28 72  1  0  0  0  0
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  1 39  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    4.9564    0.1985   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.2902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.8168   -1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5901    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    2.6128    0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112    3.2970    1.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8549    3.6791    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5086    1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    5.8356    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.6003    3.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5229    4.9072    4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    5.6299    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.3365    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.9833    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.5319   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8811    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6152    0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2828   -0.0716    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -1.4314    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.7261    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6579   -2.9433    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -4.2291    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -5.4704    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -5.5775   -1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6162   -6.8901   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -7.0020   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.0569   -3.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -5.8059   -3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -4.5070   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -4.3174   -1.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0908   -4.1567   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.0631   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2014   -1.7288   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4956   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3351    4.2701    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    4.2534    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    2.7826    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.3148    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    5.7223    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    6.2073    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    6.6120    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0704    5.8468    4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    4.9799    5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1255    6.6551    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.9632    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    3.6054   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0352   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.4198   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2361    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.4921    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3594    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1779    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.8851    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7943    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -4.3470    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1635    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -5.4518    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -6.3566    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -5.6285   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -6.9793   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.7382   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -5.7815   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.9403   -4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -3.6734   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -4.4923   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -3.3340   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -3.9560   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -5.0502   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -3.2375   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7888   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5539   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.3842   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.5484   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.0019    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.8554    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.8603    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 22 21  1  0
 32 21  1  0
 25 24  1  0
 17 14  1  0
 30 29  1  0
 14 15  1  6
 30 24  1  0
 24 69  1  6
 20 63  1  6
 32 33  1  0
 14 16  1  0
 21 20  1  0
 21 64  1  1
 32 30  1  0
 35 34  1  0
 14  5  1  0
 34 33  1  0
  5  6  1  0
 35 20  1  0
  6  8  1  0
 28 26  1  0
  8 10  1  0
 28 29  1  0
 10 11  1  0
 26 25  1  0
 10 12  1  0
 20 19  1  0
 10 13  1  1
 19 18  1  0
  8  9  1  0
 17 35  1  0
  6  7  1  0
 26 27  2  0
  5  4  1  0
 24 23  1  0
 32 79  1  6
 30 31  1  1
  4  2  1  0
 23 22  1  0
  2  1  1  0
 35 36  1  1
  2  3  2  0
 17 16  1  1
 28 72  1  0
 28 73  1  0
 25 70  1  0
 25 71  1  0
 29 74  1  0
 29 75  1  0
 23 67  1  0
 23 68  1  0
 22 65  1  0
 22 66  1  0
 34 82  1  0
 34 83  1  0
 33 80  1  0
 33 81  1  0
 19 61  1  0
 19 62  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 18 59  1  0
 18 60  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
  5 40  1  6
  6 41  1  1
  8 45  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306192120213D          

 86 90  0  0  0  0            999 V2000
    4.9564    0.1985   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.2902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.8168   -1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5901    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    2.6128    0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112    3.2970    1.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8549    3.6791    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5086    1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    5.8356    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.6003    3.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5229    4.9072    4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    5.6299    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.3365    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.9833    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.5319   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8811    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6152    0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2828   -0.0716    1.8690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5829   -1.4314    2.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2128   -1.7261    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6579   -2.9433    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -4.2291    0.8545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8669   -5.4704    0.4275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9493   -5.5775   -1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6162   -6.8901   -1.5197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6458   -7.0020   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.0569   -3.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -5.8059   -3.7940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -4.5070   -3.2957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6048   -4.3174   -1.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0908   -4.1567   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.0631   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2014   -1.7288   -1.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4956   -1.4757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3921   -0.3789    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0900    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.5179    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.0156   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -0.7087   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    3.3890   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    2.5447    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    4.2701    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    4.2534    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    2.7826    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.3148    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    5.7223    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    6.2073    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    6.6120    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.0973    4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    5.8468    4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    4.9799    5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    5.5670    4.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    5.4315    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.6551    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.9632    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    3.6054   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0352   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.4198   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2361    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.4921    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3594    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1779    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.8851    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7943    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -4.3470    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1635    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -5.4518    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -6.3566    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -5.6285   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -6.9793   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.7382   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -5.7815   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.9403   -4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -3.6734   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -4.4923   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -3.3340   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -3.9560   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -5.0502   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -3.2375   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7888   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5539   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.3842   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.5484   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.0019    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.8554    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.8603    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 32 21  1  0  0  0  0
 25 24  1  0  0  0  0
 17 14  1  0  0  0  0
 30 29  1  0  0  0  0
 14 15  1  6  0  0  0
 30 24  1  0  0  0  0
 24 69  1  6  0  0  0
 20 63  1  6  0  0  0
 32 33  1  0  0  0  0
 14 16  1  0  0  0  0
 21 20  1  0  0  0  0
 21 64  1  1  0  0  0
 32 30  1  0  0  0  0
 35 34  1  0  0  0  0
 14  5  1  0  0  0  0
 34 33  1  0  0  0  0
  5  6  1  0  0  0  0
 35 20  1  0  0  0  0
  6  8  1  0  0  0  0
 28 26  1  0  0  0  0
  8 10  1  0  0  0  0
 28 29  1  0  0  0  0
 10 11  1  0  0  0  0
 26 25  1  0  0  0  0
 10 12  1  0  0  0  0
 20 19  1  0  0  0  0
 10 13  1  1  0  0  0
 19 18  1  0  0  0  0
  8  9  1  0  0  0  0
 17 35  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
  5  4  1  0  0  0  0
 24 23  1  0  0  0  0
 32 79  1  6  0  0  0
 30 31  1  1  0  0  0
  4  2  1  0  0  0  0
 23 22  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  1  0  0  0
  2  3  2  0  0  0  0
 17 16  1  1  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  1  0  0  0
  8 45  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 12 54  1  0  0  0  0
 13 55  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
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[C@]11C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-18(19(2)27(4,5)34)26(35-20(3)32)30(8)31(36-30)16-13-25-23-10-9-21-17-22(33)11-14-28(21,6)24(23)12-15-29(25,31)7/h18-19,21,23-26,34H,9-17H2,1-8H3/t18-,19-,21-,23+,24-,25-,26+,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
DLOIQQCWWNAIQK-YAOUQSKRSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.892990563025606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S)-4-hydroxy-2,3,4-trimethyl-1-[(1'S,2S,2'S,3S,7'S,10'R,11'S,15'S)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentyl acetate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.272079857

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.064709903907822

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7704946048421144

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
139.49979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S)-4-hydroxy-2,3,4-trimethyl-1-[(1'S,2S,2'S,3S,7'S,10'R,11'S,15'S)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
    4.9564    0.1985   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4112    3.2970    1.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8549    3.6791    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5086    1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    5.8356    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.6003    3.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5229    4.9072    4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    5.6299    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.3365    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.9833    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.5319   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8811    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6152    0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2128   -1.7261    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8669   -5.4704    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -5.5775   -1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1570   -5.8059   -3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -4.5070   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -4.3174   -1.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0908   -4.1567   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.0631   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2014   -1.7288   -1.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   -0.4956   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.3789    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0900    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.5179    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.0156   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4760   -0.7087   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6760    3.3890   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    2.5447    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    4.2701    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8963    4.2534    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    2.7826    2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    4.3148    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    5.7223    0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    6.2073    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886    6.6120    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    4.0973    4.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704    5.8468    4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    4.9799    5.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343    5.5670    4.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1557    5.4315    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    6.6551    3.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    2.9632    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    3.6054   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0352   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.4198   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2361    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.4921    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3594    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1779    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.8851    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7943    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -4.3470    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1635    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -5.4518    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -6.3566    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -5.6285   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -6.9793   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.7382   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -5.7815   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.9403   -4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -3.6734   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -4.4923   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -3.3340   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -3.9560   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -5.0502   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -3.2375   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7888   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5539   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.3842   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.5484   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.0019    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.8554    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.8603    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 22 21  1  0
 32 21  1  0
 25 24  1  0
 17 14  1  0
 30 29  1  0
 14 15  1  6
 30 24  1  0
 24 69  1  6
 20 63  1  6
 32 33  1  0
 14 16  1  0
 21 20  1  0
 21 64  1  1
 32 30  1  0
 35 34  1  0
 14  5  1  0
 34 33  1  0
  5  6  1  0
 35 20  1  0
  6  8  1  0
 28 26  1  0
  8 10  1  0
 28 29  1  0
 10 11  1  0
 26 25  1  0
 10 12  1  0
 20 19  1  0
 10 13  1  1
 19 18  1  0
  8  9  1  0
 17 35  1  0
  6  7  1  0
 26 27  2  0
  5  4  1  0
 24 23  1  0
 32 79  1  6
 30 31  1  1
  4  2  1  0
 23 22  1  0
  2  1  1  0
 35 36  1  1
  2  3  2  0
 17 16  1  1
 28 72  1  0
 28 73  1  0
 25 70  1  0
 25 71  1  0
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 29 75  1  0
 23 67  1  0
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 22 65  1  0
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 34 83  1  0
 33 80  1  0
 33 81  1  0
 19 61  1  0
 19 62  1  0
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 31 78  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 18 59  1  0
 18 60  1  0
 15 56  1  0
 15 57  1  0
 15 58  1  0
  5 40  1  6
  6 41  1  1
  8 45  1  6
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
  9 46  1  0
  9 47  1  0
  9 48  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.956   0.199  -0.635  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.940   1.290  -0.772  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.631   1.817  -1.830  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.420   1.590   0.448  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.399   2.613   0.476  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.411   3.297   1.878  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.855   3.679   2.257  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.411   4.509   1.940  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.048   5.836   1.502  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.637   4.600   3.299  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.523   4.907   4.508  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.500   5.630   3.233  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.013   3.337   3.575  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.060   1.983   0.069  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.485   2.532  -1.209  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.055   1.881   1.083  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.605   0.615   0.684  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.283  -0.072   1.869  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.583  -1.431   2.006  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.213  -1.726   0.562  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.658  -2.943   0.240  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.088  -4.229   0.855  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.867  -5.470   0.428  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.949  -5.577  -1.099  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.616  -6.890  -1.520  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.646  -7.002  -3.026  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.368  -8.057  -3.596  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.157  -5.806  -3.794  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.527  -4.507  -3.296  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.605  -4.317  -1.753  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.091  -4.157  -1.347  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.761  -3.063  -1.312  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.201  -1.729  -1.964  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.413  -0.496  -1.476  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.392  -0.379   0.055  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.817  -0.090   0.587  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.756   0.518   0.038  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.392  -0.016  -1.615  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.476  -0.709  -0.260  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.676   3.389  -0.250  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.111   2.545   2.614  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.335   4.270   1.470  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.896   4.253   3.186  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.465   2.783   2.413  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.633   4.315   1.191  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.555   5.722   0.538  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.777   6.207   2.228  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.289   6.612   1.366  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.235   4.097   4.696  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.070   5.847   4.394  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.918   4.980   5.420  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.134   5.567   4.125  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.156   5.431   2.377  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.126   6.655   3.156  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.314   2.963   2.733  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.684   3.605  -1.298  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.929   2.035  -2.076  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.603   2.420  -1.252  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.343  -0.236   1.657  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.195   0.492   2.802  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.303  -1.359   2.646  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.255  -2.178   2.439  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.175  -1.885   0.043  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.653  -2.794   0.671  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.963  -4.347   0.562  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.105  -4.163   1.949  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.870  -5.452   0.870  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.365  -6.357   0.836  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.088  -5.628  -1.468  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.639  -6.979  -1.140  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.044  -7.738  -1.126  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.248  -5.782  -3.704  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.917  -5.940  -4.854  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.016  -3.673  -3.813  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.474  -4.492  -3.606  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.565  -3.334  -1.892  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.216  -3.956  -0.280  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.682  -5.050  -1.566  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.263  -3.237  -1.678  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.076  -1.789  -3.051  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.268  -1.554  -1.790  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.874   0.384  -1.933  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.612  -0.548  -1.864  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.838  -0.002   1.679  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.546  -0.855   0.309  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.188   0.860   0.186  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   14    6    4   40                                             
CONECT    6    5    8    7   41                                             
CONECT    7    6   42   43   44                                             
CONECT    8    6   10    9   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   12   13                                             
CONECT   11   10   49   50   51                                             
CONECT   12   10   52   53   54                                             
CONECT   13   10   55                                                       
CONECT   14   17   15   16    5                                             
CONECT   15   14   56   57   58                                             
CONECT   16   14   17                                                       
CONECT   17   18   14   35   16                                             
CONECT   18   17   19   59   60                                             
CONECT   19   20   18   61   62                                             
CONECT   20   63   21   35   19                                             
CONECT   21   22   32   20   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   24   22   67   68                                             
CONECT   24   25   30   69   23                                             
CONECT   25   24   26   70   71                                             
CONECT   26   28   25   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29   72   73                                             
CONECT   29   30   28   74   75                                             
CONECT   30   29   24   32   31                                             
CONECT   31   30   76   77   78                                             
CONECT   32   21   33   30   79                                             
CONECT   33   32   34   80   81                                             
CONECT   34   35   33   82   83                                             
CONECT   35   34   20   17   36                                             
CONECT   36   35   84   85   86                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
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   12                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
    4.9564    0.1985   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.2902   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.8168   -1.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201    1.5901    0.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    2.6128    0.4760 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112    3.2970    1.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8549    3.6791    2.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    4.5086    1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0477    5.8356    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    4.6003    3.2993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5229    4.9072    4.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    5.6299    3.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    3.3365    3.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.9833    0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4851    2.5319   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    1.8811    1.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.6152    0.6836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2828   -0.0716    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829   -1.4314    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -1.7261    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6579   -2.9433    0.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0881   -4.2291    0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669   -5.4704    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -5.5775   -1.0994 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6162   -6.8901   -1.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -7.0020   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -8.0569   -3.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -5.8059   -3.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5272   -4.5070   -3.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -4.3174   -1.7534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0908   -4.1567   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.0631   -1.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4130   -0.4956   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921   -0.3789    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8171   -0.0900    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.5179    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4760   -0.7087   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3140    2.9632    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    3.6054   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    2.0352   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    2.4198   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2361    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.4921    2.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.3594    2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554   -2.1779    2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.8851    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6525   -2.7943    0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -4.3470    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -4.1635    1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698   -5.4518    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -6.3566    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877   -5.6285   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385   -6.9793   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435   -7.7382   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -5.7815   -3.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -5.9403   -4.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -3.6734   -3.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -4.4923   -3.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2633   -3.2375   -1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -1.7888   -3.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -1.5539   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740    0.3842   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6123   -0.5484   -1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.0019    1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5455   -0.8554    0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    0.8603    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
 22 21  1  0
 32 21  1  0
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 18 59  1  0
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  5 40  1  6
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 13 55  1  0
  9 46  1  0
  9 47  1  0
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  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S)-4-Hydroxy-2,3,4-trimethyl-1-[(1's,2S,2's,3S,7's,10'r,11's,15's)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0,.0,]heptadecane]-3-yl]pentyl acetic acid	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

(1R,2S,3S)-4-hydroxy-2,3,4-trimethyl-1-[(1'S,2S,2'S,3S,7'S,10'R,11'S,15'S)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentyl acetate

Traditional Name

(1R,2S,3S)-4-hydroxy-2,3,4-trimethyl-1-[(1'S,2S,2'S,3S,7'S,10'R,11'S,15'S)-2',3,15'-trimethyl-5'-oxospiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]pentyl acetate

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[C@]11C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O5/c1-18(19(2)27(4,5)34)26(35-20(3)32)30(8)31(36-30)16-13-25-23-10-9-21-17-22(33)11-14-28(21,6)24(23)12-15-29(25,31)7/h18-19,21,23-26,34H,9-17H2,1-8H3/t18-,19-,21-,23+,24-,25-,26+,28-,29-,30-,31-/m0/s1

InChI Key

DLOIQQCWWNAIQK-YAOUQSKRSA-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
Isis hippuris	JEOL database	Sheu, J.-H., et al, J. Nat. Prod. 66, 917 (2003)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Tertiary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.04	ALOGPS
logP	5.27	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.5 m³·mol⁻¹	ChemAxon
Polarizability	58.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10286582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21674161

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sheu, J.-H., et al. (2003). Sheu, J.-H., et al, J. Nat. Prod. 66, 917 (2003). J. Nat. Prod..

Showing NP-Card for Hippuristerone I (NP0026504)

MOL for NP0026504 (Hippuristerone I)

3D MOL for NP0026504 (Hippuristerone I)

3D SDF for NP0026504 (Hippuristerone I)

3D-SDF for NP0026504 (Hippuristerone I)

PDB for NP0026504 (Hippuristerone I)

3D PDB for NP0026504 (Hippuristerone I)

SMILES for NP0026504 (Hippuristerone I)

INCHI for NP0026504 (Hippuristerone I)

Structure for NP0026504 (Hippuristerone I)

3D Structure for NP0026504 (Hippuristerone I)