NP-MRD: Showing NP-Card for (1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0273358)

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Record Information

Version

2.0

Created at

2022-09-08 20:21:54 UTC

Updated at

2022-09-08 20:21:54 UTC

NP-MRD ID

NP0273358

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Gymnosporia cassinoides. Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222212D          

 50 54  0  0  1  0            999 V2000
   -2.1587    4.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    3.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6878    4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    3.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    6.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    4.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5370    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3504    2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    3.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8925   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0018    2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  6  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
    4.7668   -2.2912    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -0.7612    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -0.2503    2.6503 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7299    1.2591    2.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -0.8141    2.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -1.4976    3.0699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -0.6318    1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -1.1770    0.6187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3575   -0.0981    0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3967    1.0977    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.2153    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.2074    1.9036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    3.3971    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    4.5306    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    5.6314    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    5.6552   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    4.5104   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    3.4015   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -0.3324   -0.6894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5504    0.9366   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    1.3931   -2.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    2.5606   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142    3.1301   -3.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    3.2046   -2.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -0.6298   -0.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0763    0.2439    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -0.0911    2.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9433   -1.2872    2.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838    0.8511    3.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    2.1836    3.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384    3.0515    4.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971    2.6104    5.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.2802    5.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8952   -2.1416   -0.4907 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9  8  1  0
 18 13  1  0
 42 45  1  0
 34 29  1  0
 19 40  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  1
  4 57  1  0
  4 58  1  0
  4 59  1  0
  8 60  1  1
 45 92  1  6
 46 93  1  6
 49 94  1  0
 49 95  1  0
 49 96  1  0
 43 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 36 80  1  0
 36 81  1  0
 35 78  1  0
 35 79  1  0
 25 72  1  1
 30 73  1  0
 31 74  1  0
 32 75  1  0
 33 76  1  0
 34 77  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 23 70  1  0
 23 71  1  0
  9 61  1  1
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 18 66  1  0
M  END


  Mrv1652309082222212D          

 50 54  0  0  1  0            999 V2000
   -2.1587    4.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    3.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    3.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6878    4.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    2.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2846    2.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3886    3.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9918    4.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    4.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    4.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673    5.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    6.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    4.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    1.7363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5370    2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3571    1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9031    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839    1.7617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3504    2.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8018    3.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    3.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6319    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169    3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353    0.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8925   -0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968   -0.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6533    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    0.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587    1.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7367    1.3383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0018    2.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089    2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7312    3.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  6  0  0  0
 37 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  6  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0273358

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)C2=CC=CC=C2)[C@@]3(COC(C)=O)[C@@H]1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O12/c1-8-22(2)32(41)48-29-28-30(46-24(4)40)38(50-35(28,5)6)36(7,44)20-19-27(47-33(42)25-15-11-9-12-16-25)37(38,21-45-23(3)39)31(29)49-34(43)26-17-13-10-14-18-26/h9-18,22,27-31,44H,8,19-21H2,1-7H3/t22-,27+,28-,29-,30-,31-,36+,37+,38+/m1/s1

> <INCHI_KEY>
IHOYCLXZHJXUBY-JEEJKLKCSA-N

> <FORMULA>
C38H46O12

> <MOLECULAR_WEIGHT>
694.774

> <EXACT_MASS>
694.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.79584588625517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
5.212933593333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.754494358863035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.343584167433308

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
176.02310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.030   8.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.155   7.095   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.578   6.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.284   8.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.689   5.536   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.744   4.331   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.968   5.233   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.664   4.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.265   4.643   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.459   6.389   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.718   8.070   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.532   9.160   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.841   9.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.232  10.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.153  11.776   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.682  11.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.291  10.182   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.371   8.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.119   3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.602   4.300   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.133   3.342   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.153   1.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.087   0.565   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.572   1.209   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.690   3.289   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.121   4.465   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.963   5.870   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.319   7.436   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.513   5.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.231   7.116   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.770   7.175   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.591   5.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.872   4.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.333   4.451   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.529   1.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.832   0.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.292   0.502   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.399  -1.180   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.914  -0.263   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.359   1.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.086   0.685   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.668   1.474   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.592   0.227   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.079   1.831   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.976   3.056   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.242   2.498   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.737   3.891   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.190   5.499   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.791   6.056   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.231   7.042   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   25   40                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   25   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   19   41   46                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42    8   46                                                  
CONECT   46   45   40   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,8R,9R,12R)-12-(Acetyloxy)-6-[(acetyloxy)methyl]-7-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0,]dodecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₈H₄₆O₁₂

Average Mass

694.7740 Da

Monoisotopic Mass

694.29893 Da

IUPAC Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2S,5S,6S,7S,8R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2R)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@@](C)(O)CC[C@H](OC(=O)C2=CC=CC=C2)[C@@]3(COC(C)=O)[C@@H]1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C38H46O12/c1-8-22(2)32(41)48-29-28-30(46-24(4)40)38(50-35(28,5)6)36(7,44)20-19-27(47-33(42)25-15-11-9-12-16-25)37(38,21-45-23(3)39)31(29)49-34(43)26-17-13-10-14-18-26/h9-18,22,27-31,44H,8,19-21H2,1-7H3/t22-,27+,28-,29-,30-,31-,36+,37+,38+/m1/s1

InChI Key

IHOYCLXZHJXUBY-JEEJKLKCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnosporia cassinoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.21	ChemAxon
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	160.96 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.02 m³·mol⁻¹	ChemAxon
Polarizability	71.8 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163028891

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0273358)

MOL for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0273358 ((1s,2s,5s,6s,7s,8r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-8-{[(2r)-2-methylbutanoyl]oxy}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)