NP-MRD: Showing NP-Card for (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate (NP0328114)

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Record Information

Version

2.0

Created at

2022-09-12 11:17:24 UTC

Updated at

2022-09-12 11:17:24 UTC

NP-MRD ID

NP0328114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate

Description

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate is found in Thapsia garganica. Based on a literature review very few articles have been published on (3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213172D          

 46 48  0  0  1  0            999 V2000
    3.5366   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -4.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1827   -4.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -3.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.6820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7188   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -1.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9399   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.6232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3739   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.7121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5467   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6120   -1.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3265   -1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 11  1  1  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    2.4316    4.9132    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    4.8751    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    4.8058   -0.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    4.7735   -1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194    4.7599   -0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4503    5.9035   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    3.5884   -1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.8605   -0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9632   -1.6469   -0.0706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4828   -2.5612   -0.9879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055   -3.8733   -0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299   -4.2906    0.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -4.7376   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8711   -4.7760   -1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5635   -1.2854   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -0.6191    0.6733 C   0  0  2  0  0  0  0  0  0  0  0  0
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 46 45  1  0
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 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 35 36  1  0
 35 11  1  0
 19 12  1  0
 46 96  1  0
 46 97  1  0
 46 98  1  0
 45 94  1  0
 45 95  1  0
 44 92  1  0
 44 93  1  0
 43 90  1  0
 43 91  1  0
 42 88  1  0
 42 89  1  0
 41 86  1  0
 41 87  1  0
 40 84  1  0
 40 85  1  0
 36 83  1  6
  8 56  1  1
  5 54  1  1
  6 55  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  2 50  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 12 60  1  6
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  1
 28 74  1  0
 28 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  1
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
M  END


  Mrv1652309122213172D          

 46 48  0  0  1  0            999 V2000
    3.5366   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650   -4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -4.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -5.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -4.0410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1827   -4.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -3.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -2.6820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7188   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0121   -2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805   -1.6583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9399   -0.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -1.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.4151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5798   -0.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.6232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3739   -0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023    0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    1.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.7121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5467   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9874    1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -1.5260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6120   -1.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3265   -1.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6133   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0422   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  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  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 11  1  1  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)O[C@@H]1[C@@H](O[C@H](O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-30,38,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,30-,32-,33+,34+/m0/s1

> <INCHI_KEY>
HATRDXDCPOXQJX-WPVMAPOLSA-N

> <FORMULA>
C34H52O12

> <MOLECULAR_WEIGHT>
652.778

> <EXACT_MASS>
652.345877114

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2667469627433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-2H,3H,3aH,4H,5H,6H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate

> <JCHEM_LOGP>
3.8117369126666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.837094046612492

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.058534181753334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177661656173265

> <JCHEM_POLAR_SURFACE_AREA>
175.11999999999998

> <JCHEM_REFRACTIVITY>
164.88530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.602  -6.591   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.281  -8.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.817  -8.574   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.497 -10.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.672  -7.543   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.208  -8.019   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.993  -6.037   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.848  -5.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.342  -5.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.715  -6.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.572  -3.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.965  -3.901   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.889  -5.133   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.347  -4.635   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.606  -5.522   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.324  -3.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.621  -1.585   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.857  -3.234   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.852  -2.642   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.949  -1.561   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.420  -1.163   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.565  -0.133   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.244   1.373   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.389   2.404   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.780   1.849   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.460   3.356   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.005   3.832   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.005  -0.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.350  -1.329   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.887  -1.421   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.782   0.149   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.278   0.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.710   1.992   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.342  -0.599   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.602  -2.849   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.009  -3.475   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.343  -2.705   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.676  -3.475   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.676  -5.015   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.010  -2.705   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.344  -3.475   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.677  -2.705   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.011  -3.475   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.345  -2.705   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.678  -3.475   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.012  -2.705   0.000  0.00  0.00           C+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   36                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   11   36                                                  
CONECT   36   35    8   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
(3S,3AR,4S,6S,6ar,7S,8S,9BS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-2H,3H,3ah,4H,5H,6H,6ah,7H,8H,9BH-azuleno[4,5-b]furan-7-yl octanoic acid	Generator

Chemical Formula

C₃₄H₅₂O₁₂

Average Mass

652.7780 Da

Monoisotopic Mass

652.34588 Da

IUPAC Name

Traditional Name

(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1S,2Z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4H,5H,6aH,7H,8H,9bH-azuleno[4,5-b]furan-7-yl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)O[C@@H]1[C@@H](O[C@H](O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC

InChI Identifier

InChI=1S/C34H52O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-30,38,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,30-,32-,33+,34+/m0/s1

InChI Key

HATRDXDCPOXQJX-WPVMAPOLSA-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
Thapsia garganica	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Lactone
Hemiacetal
1,2-diol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	3.81	ChemAxon
pKa (Strongest Acidic)	11.06	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.12 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	164.89 m³·mol⁻¹	ChemAxon
Polarizability	71.27 Å³	ChemAxon
Number of Rings	3	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

163087851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate (NP0328114)

MOL for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

3D MOL for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

3D SDF for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

3D-SDF for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

PDB for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

3D PDB for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

SMILES for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

INCHI for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

Structure for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)

3D Structure for NP0328114 ((3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-8-{[(1s,2z)-1-hydroxy-2-methylbut-2-en-1-yl]oxy}-3,6,9-trimethyl-2-oxo-4h,5h,6ah,7h,8h,9bh-azuleno[4,5-b]furan-7-yl octanoate)