NP-MRD: Showing NP-Card for 5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol + (NP0024389)

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Record Information

Version

2.0

Created at

2021-06-19 16:47:02 UTC

Updated at

2021-06-29 23:48:42 UTC

NP-MRD ID

NP0024389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +

Provided By

JEOL Database JEOL Logo

Description

5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol + is found in gorgonian Isis hippuris and Isis hippuris. 5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol + was first documented in 2002 (Tanaka, J., et al.). Based on a literature review very few articles have been published on (1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-13-(acetyloxy)-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]Octadecan-17-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118473D          

 96101  0  0  0  0            999 V2000
    5.4995   -0.6758    3.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.3866    2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.5191    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.0991    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.8346    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605    0.9969    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1002    0.5404   -0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3365    1.0072   -2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294    2.3960   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.0150   -3.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559   -0.0979   -4.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5887   -1.2805   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9567   -1.5509   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5297   -3.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314   -3.1981   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.5433   -4.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4715   -4.7376   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.8966   -6.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.8452    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4946    2.3547    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.2601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3752    0.4883    2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0217   -0.1435    2.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    0.0202    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0856    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0405   -0.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9867    0.6666   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.0635   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.7450   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2131   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.3329    3.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4436    1.8371    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.4277    3.2726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3870   -1.8563    3.8143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9551   -1.8913    5.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0553   -2.2952    6.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.5362    5.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5265    0.0784    4.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087    1.1526    5.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0814    5.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9443   -0.0697    3.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945   -1.4131    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.9821    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.5297    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.2770    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.7999    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.4076   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    2.0494   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.5574   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.0662   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    3.1523   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    2.4209   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    2.6920   -3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.0830   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.1748   -5.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.4979   -4.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.2629   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.9595   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.6482   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.1890   -4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -3.7165   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.9249   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -2.4602   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -3.9464   -4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -5.4004   -5.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -5.3425   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -4.4054   -5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.4274   -6.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -2.1386   -6.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -3.6441   -6.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    2.9561    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.5493    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.7676   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8315    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    1.5657    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.2268    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9231    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2928   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9892   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    1.0909   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.5930   -3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.1205   -4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    2.1715    4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.0364    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4839    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    0.1060    3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.4224    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -2.3389    3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4334    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.6441    5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -3.1743    5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.1398    5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.6750    6.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.6501    5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.5273    4.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.3662    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 40 41  1  0  0  0  0
 41 22  1  0  0  0  0
  8  9  1  0  0  0  0
 34 35  1  0  0  0  0
  8 10  1  0  0  0  0
 21  5  1  0  0  0  0
 10 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 14  1  0  0  0  0
 23 24  1  0  0  0  0
 14 16  1  0  0  0  0
 34 33  1  0  0  0  0
 16 17  1  0  0  0  0
 35 37  1  0  0  0  0
 16 18  1  0  0  0  0
 37 38  1  0  0  0  0
 31 33  1  0  0  0  0
 22 21  1  0  0  0  0
 14 15  1  0  0  0  0
 26 27  1  0  0  0  0
 19 26  1  0  0  0  0
 10 11  1  0  0  0  0
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 26 24  1  0  0  0  0
 12 13  1  1  0  0  0
 31 38  1  0  0  0  0
 35 36  1  0  0  0  0
  6  7  1  0  0  0  0
 31 32  1  1  0  0  0
  7 19  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
 23 22  1  0  0  0  0
 28 30  2  0  0  0  0
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 19 21  1  0  0  0  0
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 31 23  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  1  1  0  0  0
  2  1  1  0  0  0  0
 38 40  1  0  0  0  0
  2  3  2  0  0  0  0
 21 74  1  6  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  6  0  0  0
 23 76  1  1  0  0  0
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 26 79  1  6  0  0  0
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 40 94  1  1  0  0  0
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 34 88  1  0  0  0  0
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 35 90  1  6  0  0  0
 37 92  1  0  0  0  0
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 33 86  1  0  0  0  0
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 32 85  1  0  0  0  0
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 20 71  1  0  0  0  0
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  8 50  1  1  0  0  0
  9 51  1  0  0  0  0
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  9 53  1  0  0  0  0
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  1 44  1  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    5.4995   -0.6758    3.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.3866    2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.5191    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.0991    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.8346    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605    0.9969    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.5404   -0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3365    1.0072   -2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294    2.3960   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.0150   -3.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559   -0.0979   -4.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.2805   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9567   -1.5509   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5297   -3.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314   -3.1981   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.5433   -4.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4715   -4.7376   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.8966   -6.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.8452    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4946    2.3547    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.2601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3752    0.4883    2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0217   -0.1435    2.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    0.0202    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0856    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0405   -0.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9867    0.6666   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.0635   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.7450   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2131   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.3329    3.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4436    1.8371    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.4277    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.8563    3.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.8913    5.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0553   -2.2952    6.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.5362    5.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.0784    4.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087    1.1526    5.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0814    5.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9443   -0.0697    3.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945   -1.4131    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.9821    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.5297    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.2770    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118473D          

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 33 87  1  0  0  0  0
 36 91  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 25 78  1  0  0  0  0
 20 71  1  0  0  0  0
 20 72  1  0  0  0  0
 20 73  1  0  0  0  0
  8 50  1  1  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  6  0  0  0
 14 60  1  6  0  0  0
 16 64  1  1  0  0  0
 17 65  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 29 80  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 42 96  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@]3([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(39)29(33(21,25)9)41-19(6)36)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3/t16-,17+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
XGAPBCXFZLEDCW-OZSJZICBSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.242767375228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-13-(acetyloxy)-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.974759750333332

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.130969556370285

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.541959268802035

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728323383113664

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000002

> <JCHEM_REFRACTIVITY>
154.80010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-13-(acetyloxy)-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    5.4995   -0.6758    3.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.3866    2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.5191    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.0991    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.8346    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605    0.9969    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.5404   -0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3365    1.0072   -2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294    2.3960   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.0150   -3.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559   -0.0979   -4.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.2805   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9567   -1.5509   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5297   -3.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314   -3.1981   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.5433   -4.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4715   -4.7376   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.8966   -6.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.8452    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4946    2.3547    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.2601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3752    0.4883    2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0217   -0.1435    2.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    0.0202    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0856    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0405   -0.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9867    0.6666   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.0635   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.7450   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2131   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.3329    3.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4436    1.8371    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.4277    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.8563    3.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.8913    5.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0553   -2.2952    6.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.5362    5.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.0784    4.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087    1.1526    5.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0814    5.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9443   -0.0697    3.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945   -1.4131    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.9821    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.5297    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.2770    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.7999    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.4076   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    2.0494   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.5574   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.0662   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    3.1523   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    2.4209   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    2.6920   -3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.0830   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.1748   -5.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.4979   -4.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.2629   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.9595   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.6482   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.1890   -4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -3.7165   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.9249   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -2.4602   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -3.9464   -4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -5.4004   -5.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -5.3425   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -4.4054   -5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.4274   -6.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -2.1386   -6.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -3.6441   -6.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    2.9561    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.5493    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.7676   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8315    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    1.5657    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.2268    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9231    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2928   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9892   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    1.0909   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.5930   -3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0766    2.1715    4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.0364    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4839    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    0.1060    3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.4224    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -2.3389    3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4334    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.6441    5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -3.1743    5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.1398    5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.6750    6.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.6501    5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.5273    4.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.3662    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 40 41  1  0
 41 22  1  0
  8  9  1  0
 34 35  1  0
  8 10  1  0
 21  5  1  0
 10 12  1  0
  5  6  1  0
 12 14  1  0
 23 24  1  0
 14 16  1  0
 34 33  1  0
 16 17  1  0
 35 37  1  0
 16 18  1  0
 37 38  1  0
 31 33  1  0
 22 21  1  0
 14 15  1  0
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 19 26  1  0
 10 11  1  0
 12 11  1  0
 26 24  1  0
 12 13  1  1
 31 38  1  0
 35 36  1  0
  6  7  1  0
 31 32  1  1
  7 19  1  0
 27 28  1  0
 24 25  1  0
 28 29  1  0
 23 22  1  0
 28 30  2  0
 38 39  1  1
 40 39  1  0
 41 42  1  0
 19 21  1  0
  5  4  1  0
 31 23  1  0
  4  2  1  0
 19 20  1  1
  2  1  1  0
 38 40  1  0
  2  3  2  0
 21 74  1  6
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  6
 23 76  1  1
 22 75  1  1
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 24 77  1  1
 40 94  1  1
 41 95  1  1
 34 88  1  0
 34 89  1  0
 35 90  1  6
 37 92  1  0
 37 93  1  0
 33 86  1  0
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 36 91  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 25 78  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
  8 50  1  1
  9 51  1  0
  9 52  1  0
  9 53  1  0
 10 54  1  6
 14 60  1  6
 16 64  1  1
 17 65  1  0
 17 66  1  0
 17 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 42 96  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.500  -0.676   3.488  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.757   0.387   2.737  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.172   1.519   2.543  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.555  -0.099   2.312  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.750   0.835   1.574  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.260   0.997   0.132  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.100   0.540  -0.789  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.337   1.007  -2.250  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.829   2.396  -2.626  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.825  -0.015  -3.247  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.456  -0.098  -4.610  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.589  -1.281  -3.667  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.957  -1.551  -3.079  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.725  -2.530  -3.954  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.331  -3.198  -2.628  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.390  -3.543  -4.934  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.472  -4.738  -5.231  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.786  -2.897  -6.266  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.825   0.845   0.076  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.495   2.355   0.194  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.332   0.260   1.417  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.375   0.488   2.596  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.022  -0.144   2.291  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.513   0.020   0.813  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.407  -1.086   0.584  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.432   0.041  -0.315  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.987   0.667  -1.506  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.816  -0.064  -2.294  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.265   0.745  -3.471  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.162  -1.213  -2.064  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.091   0.333   3.379  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.444   1.837   3.226  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.455  -0.428   3.273  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.387  -1.856   3.814  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.955  -1.891   5.289  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.055  -2.295   6.104  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.454  -0.536   5.798  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.527   0.078   4.791  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.709   1.153   5.303  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.043  -0.081   5.034  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.944  -0.070   3.922  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.395  -1.413   3.750  0.00  0.00           O+0
HETATM   43  H   UNK     0       4.922  -0.982   4.364  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.687  -1.530   2.832  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.460  -0.277   3.825  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.721   1.800   2.095  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.163   0.408  -0.065  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.507   2.049  -0.051  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.185  -0.557  -0.822  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.425   1.066  -2.380  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.155   3.152  -1.906  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.741   2.421  -2.725  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.229   2.692  -3.603  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.746  -0.083  -3.220  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.790  -0.175  -5.463  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.339   0.498  -4.817  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.518  -2.263  -3.690  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.869  -1.960  -2.068  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.572  -0.648  -3.022  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.790  -2.189  -4.422  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.182  -3.716  -2.174  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.526  -3.925  -2.771  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.970  -2.460  -1.907  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.301  -3.946  -4.476  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.922  -5.400  -5.978  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.298  -5.343  -4.336  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.502  -4.405  -5.617  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.923  -2.427  -6.751  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.562  -2.139  -6.130  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.193  -3.644  -6.957  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.365   2.956   0.472  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.279   2.549   0.942  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.094   2.768  -0.733  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.429  -0.832   1.297  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.261   1.566   2.744  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.897  -1.227   2.440  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.120   0.923   0.707  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.449  -1.293  -0.372  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.148  -0.989  -0.564  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.397   1.091  -4.039  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.864   1.593  -3.130  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.879   0.121  -4.126  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.077   2.172   4.058  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.998   2.036   2.304  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.563   2.484   3.232  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.221   0.106   3.854  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.847  -0.422   2.253  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.362  -2.339   3.681  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.672  -2.433   3.217  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.167  -2.644   5.413  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.336  -3.174   5.797  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.296   0.140   5.998  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.967  -0.675   6.772  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.305  -0.650   5.888  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.806   0.527   4.243  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.249  -1.366   3.284  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   21    6    4   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    8    6   19   49                                             
CONECT    8    7    9   10   50                                             
CONECT    9    8   51   52   53                                             
CONECT   10    8   12   11   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   10   14   11   13                                             
CONECT   13   12   57   58   59                                             
CONECT   14   12   16   15   60                                             
CONECT   15   14   61   62   63                                             
CONECT   16   14   17   18   64                                             
CONECT   17   16   65   66   67                                             
CONECT   18   16   68   69   70                                             
CONECT   19   26    7   21   20                                             
CONECT   20   19   71   72   73                                             
CONECT   21    5   22   19   74                                             
CONECT   22   41   21   23   75                                             
CONECT   23   24   22   31   76                                             
CONECT   24   23   26   25   77                                             
CONECT   25   24   78                                                       
CONECT   26   27   19   24   79                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   80   81   82                                             
CONECT   30   28                                                            
CONECT   31   33   38   32   23                                             
CONECT   32   31   83   84   85                                             
CONECT   33   34   31   86   87                                             
CONECT   34   35   33   88   89                                             
CONECT   35   34   37   36   90                                             
CONECT   36   35   91                                                       
CONECT   37   35   38   92   93                                             
CONECT   38   37   31   39   40                                             
CONECT   39   38   40                                                       
CONECT   40   41   39   38   94                                             
CONECT   41   40   22   42   95                                             
CONECT   42   41   96                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
    5.4995   -0.6758    3.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7570    0.3866    2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.5191    2.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.0991    2.3116 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    0.8346    1.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2605    0.9969    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.5404   -0.7888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3365    1.0072   -2.2500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8294    2.3960   -2.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -0.0150   -3.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559   -0.0979   -4.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -1.2805   -3.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9567   -1.5509   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.5297   -3.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314   -3.1981   -2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -3.5433   -4.9341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4715   -4.7376   -5.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -2.8966   -6.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.8452    0.0755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4946    2.3547    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    0.2601    1.4171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3752    0.4883    2.5962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0217   -0.1435    2.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5129    0.0202    0.8133 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0856    0.5841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    0.0405   -0.3152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9867    0.6666   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156   -0.0635   -2.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.7450   -3.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.2131   -2.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910    0.3329    3.3790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4436    1.8371    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4550   -0.4277    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.8563    3.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.8913    5.2892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0553   -2.2952    6.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.5362    5.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5265    0.0784    4.7912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7087    1.1526    5.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -0.0814    5.0339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9443   -0.0697    3.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3945   -1.4131    3.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.9821    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -1.5297    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -0.2770    3.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7208    1.7999    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633    0.4076   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066    2.0494   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.5574   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.0662   -2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    3.1523   -1.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    2.4209   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    2.6920   -3.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -0.0830   -3.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.1748   -5.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.4979   -4.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179   -2.2629   -3.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -1.9595   -2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5723   -0.6482   -3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.1890   -4.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -3.7165   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.9249   -2.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703   -2.4602   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -3.9464   -4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -5.4004   -5.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984   -5.3425   -4.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -4.4054   -5.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.4274   -6.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -2.1386   -6.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -3.6441   -6.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    2.9561    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    2.5493    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    2.7676   -0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8315    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    1.5657    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974   -1.2268    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9231    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.2928   -0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.9892   -0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    1.0909   -4.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    1.5930   -3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.1205   -4.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    2.1715    4.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.0364    2.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4839    3.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212    0.1060    3.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -0.4224    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -2.3389    3.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4334    3.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.6441    5.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -3.1743    5.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.1398    5.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672   -0.6750    6.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.6501    5.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.5273    4.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -1.3662    3.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 40 41  1  0
 41 22  1  0
  8  9  1  0
 34 35  1  0
  8 10  1  0
 21  5  1  0
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  5  6  1  0
 12 14  1  0
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 34 33  1  0
 16 17  1  0
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 31 38  1  0
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  6  7  1  0
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  7 19  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-13-(Acetyloxy)-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-17-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₈

Average Mass

590.7980 Da

Monoisotopic Mass

590.38187 Da

IUPAC Name

(1S,2R,5S,7S,9R,10S,11R,12S,13S,15R,16R,17S,18S)-13-(acetyloxy)-5,10,18-trihydroxy-2,16-dimethyl-15-[(1R)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-17-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]4([H])[C@]3([H])[C@]([H])(O[H])[C@@]3([H])O[C@@]23C1([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H54O8/c1-15(2)17(4)31(7)14-22(31)16(3)21-12-23(40-18(5)35)25-24-26(28(39)29(33(21,25)9)41-19(6)36)32(8)11-10-20(37)13-34(32)30(42-34)27(24)38/h15-17,20-30,37-39H,10-14H2,1-9H3/t16-,17+,20-,21+,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+/m0/s1

InChI Key

XGAPBCXFZLEDCW-OZSJZICBSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
gorgonian Isis hippuris	JEOL database	Tanaka, J., et al, Tetrahedron 58, 6259 (2002)
Isis hippuris	LOTUS Database	35616633

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	3.03	ALOGPS
logP	2.97	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.54	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	125.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.8 m³·mol⁻¹	ChemAxon
Polarizability	66.24 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9170722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10995527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tanaka, J., et al. (2002). Tanaka, J., et al, Tetrahedron 58, 6259 (2002). Tetrahedron.

Showing NP-Card for 5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol + (NP0024389)

MOL for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

3D MOL for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

3D SDF for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

3D-SDF for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

PDB for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

3D PDB for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

SMILES for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

INCHI for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

Structure for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)

3D Structure for NP0024389 (5beta,6beta-epoxygorgostane-3beta, 7alpha,11alpha,12beta, 15alpha-pentol +)