NP-MRD: Showing NP-Card for walsuronoid A (NP0038870)

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Record Information

Version

2.0

Created at

2021-06-20 21:26:52 UTC

Updated at

2021-06-30 00:11:53 UTC

NP-MRD ID

NP0038870

Secondary Accession Numbers

None

Natural Product Identification

Common Name

walsuronoid A

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0¹,¹³.0²,¹⁰.0⁵,⁹]Icos-8-en-3-yl acetate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. walsuronoid A is found in Walsura robusta. walsuronoid A was first documented in 2007 (Yin, S., et al.). These are carboxylic acids containing exactly three carboxyl groups (1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0¹,¹³.0²,¹⁰.0⁵,⁹]Icos-8-en-3-yl acetate is a strongly basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123263D          

 84 89  0  0  0  0            999 V2000
    1.1186    0.0936   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.8254   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.5940   -4.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.6725   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.4848   -1.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8910   -2.9157   -1.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8539   -3.7144   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5881   -3.9690    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.9653    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.8250    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -5.2408    1.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6753   -5.0404   -0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9633   -6.2222   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.5174   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -7.6833   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -8.1353   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -7.2519   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4311    0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0906   -1.0300    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.9600    2.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3974   -1.5174    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -1.8299    4.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.4489    4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.6320    4.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5594    2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3592    1.2000    1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266    2.7385    2.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153    3.4344    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.8799    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    3.4811    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    3.8304   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.8922   -1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4210    3.4691   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.4514   -1.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9610    1.2008   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469    1.3857    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.4775   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6905    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    1.4051   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.7875    0.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    1.6132   -0.6481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5256   -0.8105   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078   -0.0333   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.1514   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.1313   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.5510   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.4456   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -2.8644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -4.5812    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -4.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -3.0526    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -3.5527    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -5.7754    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -5.7674    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -4.8592   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -5.9445   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -8.2876   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -7.4885    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.5500    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.2737   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.0318    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.3098    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.7273    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.7297    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.3517    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.9959    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7969    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7182    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.0583    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    3.3129    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    4.5146    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.5030    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    3.9342    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.3415    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    4.2255   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1766   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.2442   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4225   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    2.6455    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    1.7127    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.8673    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1084   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.8588   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1474    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 42 18  1  0  0  0  0
 40 26  1  1  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 25 20  1  0  0  0  0
 27 28  1  1  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  6  0  0  0
 42  5  1  0  0  0  0
 20 21  1  0  0  0  0
 18  9  1  0  0  0  0
 40 35  1  0  0  0  0
  7  6  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
  7  9  1  0  0  0  0
 27 29  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  1  1  0  0  0
 32 33  1  6  0  0  0
 27 30  1  0  0  0  0
 36 37  1  0  0  0  0
 40 42  1  0  0  0  0
 37 38  1  0  0  0  0
 41 32  1  0  0  0  0
 37 39  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 22 24  2  0  0  0  0
 12  7  1  0  0  0  0
  4  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  2  0  0  0  0
 13 17  2  0  0  0  0
 42 84  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 20 62  1  1  0  0  0
 26 68  1  1  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 46  1  6  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 17 58  1  0  0  0  0
 15 57  1  0  0  0  0
 14 56  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 35 78  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 33 75  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  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

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
    1.1186    0.0936   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.8254   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.5940   -4.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.6725   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.4848   -1.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8910   -2.9157   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -3.7144   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5881   -3.9690    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.9653    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.8250    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -5.2408    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6753   -5.0404   -0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9633   -6.2222   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.5174   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -7.6833   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -8.1353   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -7.2519   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4311    0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0906   -1.0300    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.9600    2.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3974   -1.5174    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -1.8299    4.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.4489    4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.6320    4.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5594    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    1.2000    1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266    2.7385    2.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153    3.4344    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.8799    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    3.4811    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    3.8304   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.8922   -1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4210    3.4691   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.4514   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.2008   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469    1.3857    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.4775   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6905    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    1.4051   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.7875    0.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    1.6132   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8105   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078   -0.0333   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.1514   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.1313   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.5510   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.4456   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -2.8644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -4.5812    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -4.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -3.0526    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -3.5527    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -5.7754    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -5.7674    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -4.8592   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -5.9445   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -8.2876   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -7.4885    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.5500    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.2737   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.0318    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.3098    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.7273    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.7297    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.3517    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.9959    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7969    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7182    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.0583    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    3.3129    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    4.5146    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.5030    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    3.9342    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.3415    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    4.2255   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1766   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.2442   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4225   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    2.6455    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    1.7127    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.8673    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1084   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.8588   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1474    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 32 31  1  0
 42 18  1  0
 40 26  1  1
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 25 20  1  0
 27 28  1  1
 26 27  1  0
  5  4  1  0
 18 20  1  0
 18 19  1  6
 42  5  1  0
 20 21  1  0
 18  9  1  0
 40 35  1  0
  7  6  1  0
 32 34  1  0
 35 34  1  0
  6  5  1  0
 35 36  1  0
  7  9  1  0
 27 29  1  0
 40 41  1  0
  7  8  1  1
 32 33  1  6
 27 30  1  0
 36 37  1  0
 40 42  1  0
 37 38  1  0
 41 32  1  0
 37 39  2  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  1  0
 22 24  2  0
 12  7  1  0
  4  2  1  0
 26 25  1  0
  2  1  1  0
 12 13  1  0
  2  3  2  0
 13 17  2  0
 42 84  1  1
 25 66  1  0
 25 67  1  0
 20 62  1  1
 26 68  1  1
 41 82  1  0
 41 83  1  0
  6 47  1  0
  6 48  1  0
  5 46  1  6
 10 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 17 58  1  0
 15 57  1  0
 14 56  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 59  1  0
 19 60  1  0
 19 61  1  0
 35 78  1  6
 34 76  1  0
 34 77  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 33 75  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END


  Mrv1652306202123263D          

 84 89  0  0  0  0            999 V2000
    1.1186    0.0936   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.8254   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.5940   -4.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.6725   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.4848   -1.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8910   -2.9157   -1.5546 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8539   -3.7144   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5881   -3.9690    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.9653    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -3.8250    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -5.2408    1.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6753   -5.0404   -0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9633   -6.2222   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -6.5174   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -7.6833   -2.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -8.1353   -1.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -7.2519   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.4311    0.8217 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0906   -1.0300    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.9600    2.3015 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3974   -1.5174    2.8802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -1.8299    4.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -2.4489    4.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -1.6320    4.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.5594    2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3592    1.2000    1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266    2.7385    2.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153    3.4344    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.8799    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    3.4811    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    3.8304   -0.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7273    2.8922   -1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4210    3.4691   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.4514   -1.4981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9610    1.2008   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469    1.3857    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.4775   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6905    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    1.4051   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.7875    0.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    1.6132   -0.6481 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5256   -0.8105   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078   -0.0333   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.1514   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.1313   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.5510   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.4456   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -2.8644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -4.5812    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -4.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -3.0526    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -3.5527    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -5.7754    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -5.7674    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -4.8592   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -5.9445   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -8.2876   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -7.4885    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.5500    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.2737   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.0318    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.3098    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.7273    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.7297    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.3517    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.9959    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7969    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7182    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.0583    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    3.3129    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    4.5146    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.5030    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    3.9342    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.3415    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    4.2255   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1766   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.2442   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4225   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    2.6455    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    1.7127    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.8673    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1084   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.8588   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1474    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 42 18  1  0  0  0  0
 40 26  1  1  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 15 14  2  0  0  0  0
 14 13  1  0  0  0  0
 25 20  1  0  0  0  0
 27 28  1  1  0  0  0
 26 27  1  0  0  0  0
  5  4  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  6  0  0  0
 42  5  1  0  0  0  0
 20 21  1  0  0  0  0
 18  9  1  0  0  0  0
 40 35  1  0  0  0  0
  7  6  1  0  0  0  0
 32 34  1  0  0  0  0
 35 34  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
  7  9  1  0  0  0  0
 27 29  1  0  0  0  0
 40 41  1  0  0  0  0
  7  8  1  1  0  0  0
 32 33  1  6  0  0  0
 27 30  1  0  0  0  0
 36 37  1  0  0  0  0
 40 42  1  0  0  0  0
 37 38  1  0  0  0  0
 41 32  1  0  0  0  0
 37 39  2  0  0  0  0
  9 10  2  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 22 24  2  0  0  0  0
 12  7  1  0  0  0  0
  4  2  1  0  0  0  0
 26 25  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
  2  3  2  0  0  0  0
 13 17  2  0  0  0  0
 42 84  1  1  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 20 62  1  1  0  0  0
 26 68  1  1  0  0  0
 41 82  1  0  0  0  0
 41 83  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  5 46  1  6  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 17 58  1  0  0  0  0
 15 57  1  0  0  0  0
 14 56  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 35 78  1  6  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 33 75  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  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>
NP0038870

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12OOC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C5=C([H])C([H])([H])[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])[C@@]3(C1([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O10/c1-17(33)38-22-13-29(6)21(20-10-11-37-15-20)8-9-23(29)30(7)25(39-18(2)34)12-24-28(4,5)41-42-31(36)14-26(40-19(3)35)32(24,16-31)27(22)30/h9-11,15,21-22,24-27,36H,8,12-14,16H2,1-7H3/t21-,22-,24-,25+,26-,27-,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
DQYDZOXSVLRFSU-LYHZLXSUSA-N

> <FORMULA>
C32H42O10

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.24686238931216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0^{1,13}.0^{2,10}.0^{5,9}]icos-8-en-3-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
2.846557269333333

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.14942847596604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8014387408737607

> <JCHEM_POLAR_SURFACE_AREA>
130.73000000000002

> <JCHEM_REFRACTIVITY>
147.27620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0^{1,13}.0^{2,10}.0^{5,9}]icos-8-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
    1.1186    0.0936   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.8254   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.5940   -4.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099   -0.6725   -2.4542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -1.4848   -1.4159 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8539   -3.7144   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5881   -3.9690    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2284   -5.2408    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3592    1.2000    1.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2266    2.7385    2.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153    3.4344    2.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    2.8799    3.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3445    3.4811    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7273    2.8922   -1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4210    3.4691   -2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    2.4514   -1.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    1.2008   -0.6584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0469    1.3857    0.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915    1.4775   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3059    1.6905    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5521    1.4051   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.7875    0.0947 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4438    1.6132   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8105   -0.0001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7078   -0.0333   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.1514   -4.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.1313   -4.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -1.5510   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -3.4456   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171   -2.8644   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -4.5812    1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -4.4892   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -3.0526    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -3.5527    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519   -5.7754    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878   -5.7674    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496   -4.8592   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -5.9445   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -8.2876   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276   -7.4885    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.5500    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -1.2737   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    0.0318    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -1.3098    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -2.7273    5.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.7297    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411   -3.3517    4.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    0.9959    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887    0.7969    3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    0.7182    2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.0583    3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442    3.3129    1.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    4.5146    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.5030    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    3.9342    3.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    2.3415    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763    4.2255   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    2.1766   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    3.2442   -1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.4225   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    2.6455    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3064    1.7127    0.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2619    0.8673    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    1.1084   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    1.8588   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -1.1474    0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 32 31  1  0
 42 18  1  0
 40 26  1  1
 17 16  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 25 20  1  0
 27 28  1  1
 26 27  1  0
  5  4  1  0
 18 20  1  0
 18 19  1  6
 42  5  1  0
 20 21  1  0
 18  9  1  0
 40 35  1  0
  7  6  1  0
 32 34  1  0
 35 34  1  0
  6  5  1  0
 35 36  1  0
  7  9  1  0
 27 29  1  0
 40 41  1  0
  7  8  1  1
 32 33  1  6
 27 30  1  0
 36 37  1  0
 40 42  1  0
 37 38  1  0
 41 32  1  0
 37 39  2  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  1  0
 22 24  2  0
 12  7  1  0
  4  2  1  0
 26 25  1  0
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 12 13  1  0
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 13 17  2  0
 42 84  1  1
 25 66  1  0
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 20 62  1  1
 26 68  1  1
 41 82  1  0
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  6 47  1  0
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 10 52  1  0
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 11 54  1  0
 12 55  1  6
 17 58  1  0
 15 57  1  0
 14 56  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 19 59  1  0
 19 60  1  0
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 35 78  1  6
 34 76  1  0
 34 77  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 33 75  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 23 63  1  0
 23 64  1  0
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  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.119   0.094  -4.657  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.409  -0.825  -3.712  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.486  -1.594  -4.032  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.910  -0.673  -2.454  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.335  -1.485  -1.416  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.891  -2.916  -1.555  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.854  -3.714  -0.254  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.588  -3.969   0.234  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.672  -2.965   0.781  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.392  -3.825   1.525  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.228  -5.241   1.067  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.675  -5.040  -0.355  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.963  -6.222  -0.942  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.825  -6.517  -2.331  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.103  -7.683  -2.419  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.213  -8.135  -1.181  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.308  -7.252  -0.294  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.714  -1.431   0.822  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.091  -1.030   0.239  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.605  -0.960   2.301  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.397  -1.517   2.880  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.443  -1.830   4.203  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.855  -2.449   4.622  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.389  -1.632   4.951  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.525   0.559   2.432  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.359   1.200   1.638  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.227   2.739   2.004  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.515   3.434   2.497  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.803   2.880   3.147  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.345   3.481   0.918  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.731   3.830  -0.005  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.727   2.892  -1.075  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.421   3.469  -2.170  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.664   2.451  -1.498  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.961   1.201  -0.658  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.047   1.386   0.264  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.292   1.478  -0.280  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.306   1.690   0.801  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.552   1.405  -1.472  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.372   0.788   0.095  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.444   1.613  -0.648  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.526  -0.811  -0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       0.708  -0.033  -5.663  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.183  -0.151  -4.682  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.970   1.131  -4.349  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.749  -1.551  -1.585  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.328  -3.446  -2.334  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.917  -2.864  -1.945  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.606  -4.581   1.143  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.175  -4.489  -0.532  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.132  -3.053   0.470  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.071  -3.553   2.322  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.552  -5.775   1.741  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.188  -5.767   1.040  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.550  -4.859  -1.003  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.203  -5.944  -3.167  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.249  -8.288  -3.243  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.128  -7.489   0.746  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.909  -1.550   0.753  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.174  -1.274  -0.824  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.309   0.032   0.344  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.483  -1.310   2.860  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.800  -2.727   5.678  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.667  -1.730   4.491  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.041  -3.352   4.034  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.482   0.996   2.134  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.389   0.797   3.494  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.546   0.718   2.036  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.844   3.058   3.471  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.344   3.313   1.793  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.354   4.515   2.597  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.786   2.503   2.842  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.952   3.934   3.409  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.489   2.341   4.047  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.876   4.226  -2.447  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.660   2.177  -2.560  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.408   3.244  -1.370  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.275   0.423  -1.356  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.120   2.646   1.298  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.306   1.713   0.359  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.262   0.867   1.518  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.856   1.108  -1.521  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.300   1.859  -0.015  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.372  -1.147   0.540  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    4   42    6   46                                             
CONECT    6    7    5   47   48                                             
CONECT    7    6    9    8   12                                             
CONECT    8    7   49   50   51                                             
CONECT    9   18    7   10                                                  
CONECT   10    9   11   52                                                  
CONECT   11   10   12   53   54                                             
CONECT   12   11    7   13   55                                             
CONECT   13   14   12   17                                                  
CONECT   14   15   13   56                                                  
CONECT   15   16   14   57                                                  
CONECT   16   17   15                                                       
CONECT   17   16   13   58                                                  
CONECT   18   42   20   19    9                                             
CONECT   19   18   59   60   61                                             
CONECT   20   25   18   21   62                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   63   64   65                                             
CONECT   24   22                                                            
CONECT   25   20   26   66   67                                             
CONECT   26   40   27   25   68                                             
CONECT   27   28   26   29   30                                             
CONECT   28   27   69   70   71                                             
CONECT   29   27   72   73   74                                             
CONECT   30   31   27                                                       
CONECT   31   30   32                                                       
CONECT   32   31   34   33   41                                             
CONECT   33   32   75                                                       
CONECT   34   32   35   76   77                                             
CONECT   35   40   34   36   78                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   79   80   81                                             
CONECT   39   37                                                            
CONECT   40   26   35   41   42                                             
CONECT   41   40   32   82   83                                             
CONECT   42   18    5   40   84                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
    1.1186    0.0936   -4.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085   -0.8254   -3.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8910   -2.9157   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -3.7144   -0.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6753   -5.0404   -0.3549 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4830   -1.3098    2.8600 H   0  0  0  0  0  0  0  0  0  0  0  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
(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-Bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0,.0,.0,]icos-8-en-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₂O₁₀

Average Mass

586.6780 Da

Monoisotopic Mass

586.27780 Da

IUPAC Name

(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0^{1,13}.0^{2,10}.0^{5,9}]icos-8-en-3-yl acetate

Traditional Name

(1R,2R,3S,5S,6R,10R,11R,13R,17S,19S)-11,19-bis(acetyloxy)-6-(furan-3-yl)-17-hydroxy-5,10,14,14-tetramethyl-15,16-dioxapentacyclo[15.2.1.0^{1,13}.0^{2,10}.0^{5,9}]icos-8-en-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12OOC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C5=C([H])C([H])([H])[C@@]([H])(C6=C([H])OC([H])=C6[H])[C@]5(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])[C@@]3(C1([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O10/c1-17(33)38-22-13-29(6)21(20-10-11-37-15-20)8-9-23(29)30(7)25(39-18(2)34)12-24-28(4,5)41-42-31(36)14-26(40-19(3)35)32(24,16-31)27(22)30/h9-11,15,21-22,24-27,36H,8,12-14,16H2,1-7H3/t21-,22-,24-,25+,26-,27-,29-,30+,31+,32+/m0/s1

InChI Key

DQYDZOXSVLRFSU-LYHZLXSUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Walsura robusta	JEOL database	Yin, S., et al, Org. Lett. 9, 2353 (2007)

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Heteroaromatic compound
Furan
Cyclic alcohol
Dialkyl peroxide
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	4.46	ALOGPS
logP	2.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	130.73 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.28 m³·mol⁻¹	ChemAxon
Polarizability	61.25 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

17627078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16723525

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yin, S., et al. (2007). Yin, S., et al, Org. Lett. 9, 2353 (2007). Org. Lett..

Showing NP-Card for walsuronoid A (NP0038870)

MOL for NP0038870 (walsuronoid A)

3D MOL for NP0038870 (walsuronoid A)

3D SDF for NP0038870 (walsuronoid A)

3D-SDF for NP0038870 (walsuronoid A)

PDB for NP0038870 (walsuronoid A)

3D PDB for NP0038870 (walsuronoid A)

SMILES for NP0038870 (walsuronoid A)

INCHI for NP0038870 (walsuronoid A)

Structure for NP0038870 (walsuronoid A)

3D Structure for NP0038870 (walsuronoid A)