NP-MRD: Showing NP-Card for aspergilloxide diacetate (NP0038957)

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Record Information

Version

2.0

Created at

2021-06-20 21:30:51 UTC

Updated at

2021-06-30 00:12:01 UTC

NP-MRD ID

NP0038957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aspergilloxide diacetate

Provided By

JEOL Database JEOL Logo

Description

aspergilloxide diacetate is found in Aspergillus. aspergilloxide diacetate was first documented in 2002 (Cueto, M., et al.). Based on a literature review very few articles have been published on (1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(acetyloxy)-1,5,9,13-tetramethyl-16-(propan-2-yl)-6-oxapentacyclo[10.7.0.0²,⁹.0⁵,⁷.0¹³,¹⁷]Nonadec-17-en-8-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123303D          

 78 82  0  0  0  0            999 V2000
   -2.6704   -4.3630   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.9584   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.2089   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.6576   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3411   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4616    1.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4064   -0.1525    1.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1552    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550   -1.4270    4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.0370    3.7362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817    0.5907    5.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9274    1.4811    5.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    1.3050    6.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0873    2.1102    6.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7165    7.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.1063    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.9485    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.7257    2.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0289    0.3055    1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.6077    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.4145   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.9858   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3907    1.6431   -2.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5403    0.6333   -3.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.3451   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.7444   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4022   -3.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269   -0.4435   -2.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633   -1.3835   -3.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.8529   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.9496   -4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.3368   -4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8639   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -2.0506   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -4.4841   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -5.0633   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.5712   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.6178   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.7551    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.2914    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.6112    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.5903    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3977    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.3205    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.8919    3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.7666    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    1.1604    5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2379    5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.5291    5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.2486    6.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0289    7.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.7384    6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    3.1717    6.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.5948    8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.1031    7.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.7652    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.9058    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4946    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9414    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.6692    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.4182    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.4277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.2032   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.2216   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.7749    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    2.3615   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.2353   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3789   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.2610   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0659   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3662   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5443   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.5643   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -2.3093   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.7689   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.8217   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5467    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.7488   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 27  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 16  8  1  0  0  0  0
  6  7  1  0  0  0  0
 19  7  1  0  0  0  0
 21 63  1  1  0  0  0
 21 19  1  0  0  0  0
  7 41  1  6  0  0  0
 33  5  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 19 20  1  1  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 12 16  1  0  0  0  0
 33 34  1  6  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 19 18  1  0  0  0  0
 27 71  1  6  0  0  0
 21 33  1  0  0  0  0
 24 25  1  6  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 33 28  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 30 32  2  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
  5 38  1  1  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 49  1  6  0  0  0
 28 72  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 13 50  1  1  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 25 68  1  0  0  0  0
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 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.6704   -4.3630   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.9584   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.2089   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.6576   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3411   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4616    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.1525    1.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1552    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550   -1.4270    4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.0370    3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.5907    5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.4811    5.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    1.3050    6.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0873    2.1102    6.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7165    7.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.1063    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.9485    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.7257    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.3055    1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.6077    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.4145   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.9858   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.6431   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.6333   -3.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.3451   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.7444   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4022   -3.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269   -0.4435   -2.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633   -1.3835   -3.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.8529   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.9496   -4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.3368   -4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8639   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -2.0506   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -4.4841   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -5.0633   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.5712   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.6178   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.7551    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.2914    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.6112    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.5903    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3977    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.3205    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.8919    3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0987    1.1604    5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2379    5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9137    3.1717    6.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.5948    8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.1031    7.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.7652    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.9058    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4946    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9414    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.6692    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.4182    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.4277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.2032   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.2216   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.7749    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    2.3615   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.2353   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3789   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.2610   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0659   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3662   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5443   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.5643   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -2.3093   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.7689   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.8217   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5467    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.7488   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 27  1  0
 24 26  1  0
 27 26  1  0
 16  8  1  0
  6  7  1  0
 19  7  1  0
 21 63  1  1
 21 19  1  0
  7 41  1  6
 33  5  1  0
 12 13  1  0
  8 10  1  0
  8  9  1  1
 10 11  1  0
 19 20  1  1
 11 12  1  0
  5  4  1  0
 12 16  1  0
 33 34  1  6
  5  6  1  0
 28 29  1  0
 19 18  1  0
 27 71  1  6
 21 33  1  0
 24 25  1  6
  7  8  1  0
 13 14  1  0
 33 28  1  0
 13 15  1  0
 16 17  2  0
 29 30  1  0
 21 22  1  0
 30 31  1  0
 28 27  1  0
 30 32  2  0
 17 18  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 24  1  0
  2  3  2  0
  5 38  1  1
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 17 57  1  0
 18 58  1  0
 18 59  1  0
 10 45  1  0
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 11 47  1  0
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 12 49  1  6
 28 72  1  1
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 13 50  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
 20 60  1  0
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 34 76  1  0
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 25 68  1  0
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 14 51  1  0
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 15 54  1  0
 15 55  1  0
 15 56  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END


  Mrv1652306202123303D          

 78 82  0  0  0  0            999 V2000
   -2.6704   -4.3630   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.9584   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.2089   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.6576   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3411   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4616    1.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4064   -0.1525    1.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1552    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550   -1.4270    4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.0370    3.7362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1817    0.5907    5.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9274    1.4811    5.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    1.3050    6.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0873    2.1102    6.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7165    7.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.1063    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.9485    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.7257    2.0548 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0289    0.3055    1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.6077    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.4145   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.9858   -0.6697 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3907    1.6431   -2.0504 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5403    0.6333   -3.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.3451   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.7444   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4022   -3.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269   -0.4435   -2.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633   -1.3835   -3.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.8529   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.9496   -4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.3368   -4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8639   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -2.0506   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -4.4841   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -5.0633   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.5712   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.6178   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -1.7551    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609   -2.2914    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.6112    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.5903    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3977    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.3205    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.8919    3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.7666    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    1.1604    5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2379    5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.5291    5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.2486    6.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0289    7.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.7384    6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    3.1717    6.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.5948    8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.1031    7.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.7652    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.9058    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4946    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9414    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.6692    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.4182    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.4277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.2032   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.2216   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.7749    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    2.3615   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.2353   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3789   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.2610   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0659   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3662   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5443   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.5643   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -2.3093   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.7689   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.8217   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5467    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.7488   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 27  1  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
 16  8  1  0  0  0  0
  6  7  1  0  0  0  0
 19  7  1  0  0  0  0
 21 63  1  1  0  0  0
 21 19  1  0  0  0  0
  7 41  1  6  0  0  0
 33  5  1  0  0  0  0
 12 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  1  0  0  0
 10 11  1  0  0  0  0
 19 20  1  1  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 12 16  1  0  0  0  0
 33 34  1  6  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 19 18  1  0  0  0  0
 27 71  1  6  0  0  0
 21 33  1  0  0  0  0
 24 25  1  6  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 33 28  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 29 30  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  1  0  0  0  0
 28 27  1  0  0  0  0
 30 32  2  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
  5 38  1  1  0  0  0
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  6 40  1  0  0  0  0
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 12 49  1  6  0  0  0
 28 72  1  1  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 13 50  1  1  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@@]([H])(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(O[C@]4([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-16(2)19-9-12-26(5)20(19)10-13-27(6)21-11-14-28(7)24(34-28)25(33-18(4)31)29(21,8)23(15-22(26)27)32-17(3)30/h10,16,19,21-25H,9,11-15H2,1-8H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29-/m0/s1

> <INCHI_KEY>
RINUBZBTIJXLSA-UOKFHICSSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.666

> <EXACT_MASS>
472.318874517

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.55870699043449

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(acetyloxy)-1,5,9,13-tetramethyl-16-(propan-2-yl)-6-oxapentacyclo[10.7.0.0^{2,9}.0^{5,7}.0^{13,17}]nonadec-17-en-8-yl acetate

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
4.892031299666664

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.242224120826503

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
130.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(acetyloxy)-16-isopropyl-1,5,9,13-tetramethyl-6-oxapentacyclo[10.7.0.0^{2,9}.0^{5,7}.0^{13,17}]nonadec-17-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -2.6704   -4.3630   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.9584   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.2089   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.6576   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3411   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4616    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.1525    1.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1552    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550   -1.4270    4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.0370    3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.5907    5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.4811    5.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    1.3050    6.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0873    2.1102    6.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7165    7.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.1063    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.9485    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.7257    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.3055    1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.6077    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.4145   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.9858   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.6431   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.6333   -3.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.3451   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.7444   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4022   -3.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269   -0.4435   -2.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633   -1.3835   -3.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.8529   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.9496   -4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.3368   -4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8639   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -2.0506   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -4.4841   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -5.0633   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.5712   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6111   -0.6178   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1609   -2.2914    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.6112    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153   -1.5903    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3977    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.3205    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341   -0.8919    3.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266    0.7666    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    1.1604    5.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -0.2379    5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.5291    5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.2486    6.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0289    7.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.7384    6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    3.1717    6.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.5948    8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.1031    7.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.7652    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.9058    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4946    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9414    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.6692    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.4182    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.4277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.2032   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.2216   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.7749    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    2.3615   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.2353   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3789   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.2610   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0659   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3662   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5443   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.5643   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -2.3093   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.7689   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.8217   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5467    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.7488   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 27  1  0
 24 26  1  0
 27 26  1  0
 16  8  1  0
  6  7  1  0
 19  7  1  0
 21 63  1  1
 21 19  1  0
  7 41  1  6
 33  5  1  0
 12 13  1  0
  8 10  1  0
  8  9  1  1
 10 11  1  0
 19 20  1  1
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  5  4  1  0
 12 16  1  0
 33 34  1  6
  5  6  1  0
 28 29  1  0
 19 18  1  0
 27 71  1  6
 21 33  1  0
 24 25  1  6
  7  8  1  0
 13 14  1  0
 33 28  1  0
 13 15  1  0
 16 17  2  0
 29 30  1  0
 21 22  1  0
 30 31  1  0
 28 27  1  0
 30 32  2  0
 17 18  1  0
  4  2  1  0
 22 23  1  0
  2  1  1  0
 23 24  1  0
  2  3  2  0
  5 38  1  1
  6 39  1  0
  6 40  1  0
 17 57  1  0
 18 58  1  0
 18 59  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
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 12 49  1  6
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 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 13 50  1  1
  9 42  1  0
  9 43  1  0
  9 44  1  0
 20 60  1  0
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 34 76  1  0
 34 77  1  0
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 25 68  1  0
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 14 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 15 56  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
  1 35  1  0
  1 36  1  0
  1 37  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      -2.670  -4.363  -1.414  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.502  -2.958  -0.922  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.426  -2.209  -0.644  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.179  -2.658  -0.832  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.834  -1.341  -0.332  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.810  -1.462   1.193  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.406  -0.153   1.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.660  -0.155   3.409  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.155  -1.427   4.126  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.159   0.037   3.736  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.182   0.591   5.162  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.927   1.481   5.292  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.213   1.305   6.656  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.087   2.110   6.752  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.133   1.716   7.813  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.126   1.106   4.054  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.713   1.948   3.431  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.271   1.726   2.055  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.029   0.306   1.429  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.156  -0.608   1.962  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.067   0.415  -0.168  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.431   0.986  -0.670  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.391   1.643  -2.050  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.540   0.633  -3.141  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.923   0.345  -3.637  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.565   0.744  -4.188  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.464  -0.402  -3.329  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.227  -0.444  -2.473  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.663  -1.383  -3.114  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.625  -0.853  -3.919  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.425  -1.950  -4.554  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.846   0.337  -4.090  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.526  -0.864  -0.966  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.523  -2.051  -0.960  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.162  -4.484  -2.374  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.271  -5.063  -0.677  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.734  -4.571  -1.558  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.611  -0.618  -0.616  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.811  -1.755   1.533  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.161  -2.291   1.491  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.087   0.611   1.450  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.915  -1.590   4.006  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.329  -1.398   5.206  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.672  -2.321   3.760  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.734  -0.892   3.660  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.627   0.767   3.062  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.099   1.160   5.349  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.168  -0.238   5.880  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.244   2.529   5.191  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.047   0.249   6.797  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.522   2.029   7.754  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.839   1.738   6.049  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.914   3.172   6.546  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.625   1.595   8.776  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.039   1.103   7.845  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.437   2.765   7.722  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.952   2.906   3.890  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.825   2.495   1.411  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.345   1.941   2.100  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.930  -1.669   1.865  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.361  -0.418   3.021  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.107  -0.428   1.453  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.330   1.203  -0.389  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.214   0.222  -0.639  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.763   1.775   0.011  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.217   2.361  -2.122  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.475   2.235  -2.167  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.919  -0.379  -4.459  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.399   1.261  -4.001  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.539  -0.066  -2.831  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.737  -1.366  -3.740  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.249   0.544  -2.443  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.915  -1.564  -5.453  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.180  -2.309  -3.853  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.767  -2.769  -4.859  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.223  -2.822  -1.680  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.579  -2.547   0.009  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.538  -1.749  -1.230  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   33    4    6   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    6   19   41    8                                             
CONECT    8   16   10    9    7                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   16   49                                             
CONECT   13   12   14   15   50                                             
CONECT   14   13   51   52   53                                             
CONECT   15   13   54   55   56                                             
CONECT   16    8   12   17                                                  
CONECT   17   16   18   57                                                  
CONECT   18   19   17   58   59                                             
CONECT   19    7   21   20   18                                             
CONECT   20   19   60   61   62                                             
CONECT   21   63   19   33   22                                             
CONECT   22   21   23   64   65                                             
CONECT   23   22   24   66   67                                             
CONECT   24   27   26   25   23                                             
CONECT   25   24   68   69   70                                             
CONECT   26   24   27                                                       
CONECT   27   24   26   71   28                                             
CONECT   28   29   33   27   72                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   73   74   75                                             
CONECT   32   30                                                            
CONECT   33    5   34   21   28                                             
CONECT   34   33   76   77   78                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  164    0
END

RDKit          3D

78 82  0  0  0  0  0  0  0  0999 V2000
   -2.6704   -4.3630   -1.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -2.9584   -0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4257   -2.2089   -0.6436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789   -2.6576   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.3411   -0.3324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8103   -1.4616    1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -0.1525    1.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6604   -0.1552    3.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1550   -1.4270    4.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586    0.0370    3.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    0.5907    5.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274    1.4811    5.2915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2126    1.3050    6.6558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0873    2.1102    6.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    1.7165    7.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.1063    4.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.9485    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    1.7257    2.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.3055    1.4290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1565   -0.6077    1.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    0.4145   -0.1676 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4312    0.9858   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.6431   -2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403    0.6333   -3.1412 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.3451   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    0.7444   -4.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645   -0.4022   -3.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2269   -0.4435   -2.4729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6633   -1.3835   -3.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -0.8529   -3.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4245   -1.9496   -4.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461    0.3368   -4.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -0.8639   -0.9655 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5227   -2.0506   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -4.4841   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -5.0633   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343   -4.5712   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9153   -1.5903    4.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -1.3977    5.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.3205    3.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6266    0.7666    3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1682   -0.2379    5.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439    2.5291    5.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.2486    6.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    2.0289    7.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8391    1.7384    6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137    3.1717    6.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    1.5948    8.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.1031    7.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.7652    7.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    2.9058    3.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.4946    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    1.9414    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.6692    1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613   -0.4182    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1071   -0.4277    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    1.2032   -0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    0.2216   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    1.7749    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172    2.3615   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    2.2353   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -0.3789   -4.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988    1.2610   -4.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -0.0659   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -1.3662   -3.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.5443   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -1.5643   -5.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -2.3093   -3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672   -2.7689   -4.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -2.8217   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -2.5467    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -1.7488   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 27  1  0
 24 26  1  0
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  6  7  1  0
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  7 41  1  6
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  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(Acetyloxy)-1,5,9,13-tetramethyl-16-(propan-2-yl)-6-oxapentacyclo[10.7.0.0,.0,.0,]nonadec-17-en-8-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₄O₅

Average Mass

472.6660 Da

Monoisotopic Mass

472.31887 Da

IUPAC Name

(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(acetyloxy)-1,5,9,13-tetramethyl-16-(propan-2-yl)-6-oxapentacyclo[10.7.0.0^{2,9}.0^{5,7}.0^{13,17}]nonadec-17-en-8-yl acetate

Traditional Name

(1S,2R,5S,7R,8S,9S,10S,12R,13S,16S)-10-(acetyloxy)-16-isopropyl-1,5,9,13-tetramethyl-6-oxapentacyclo[10.7.0.0^{2,9}.0^{5,7}.0^{13,17}]nonadec-17-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@@]([H])(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(O[C@]4([H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C29H44O5/c1-16(2)19-9-12-26(5)20(19)10-13-27(6)21-11-14-28(7)24(34-28)25(33-18(4)31)29(21,8)23(15-22(26)27)32-17(3)30/h10,16,19,21-25H,9,11-15H2,1-8H3/t19-,21+,22-,23-,24+,25+,26+,27+,28-,29-/m0/s1

InChI Key

RINUBZBTIJXLSA-UOKFHICSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆, 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
Aspergillus	JEOL database	Cueto, M., et al, Org. Lett. 4, 1583 (2002)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.36	ALOGPS
logP	4.89	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.26 m³·mol⁻¹	ChemAxon
Polarizability	54.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9126042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10950820

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cueto, M., et al. (2002). Cueto, M., et al, Org. Lett. 4, 1583 (2002). Org. Lett..

Showing NP-Card for aspergilloxide diacetate (NP0038957)

MOL for NP0038957 (aspergilloxide diacetate)

3D MOL for NP0038957 (aspergilloxide diacetate)

3D SDF for NP0038957 (aspergilloxide diacetate)

3D-SDF for NP0038957 (aspergilloxide diacetate)

PDB for NP0038957 (aspergilloxide diacetate)

3D PDB for NP0038957 (aspergilloxide diacetate)

SMILES for NP0038957 (aspergilloxide diacetate)

INCHI for NP0038957 (aspergilloxide diacetate)

Structure for NP0038957 (aspergilloxide diacetate)

3D Structure for NP0038957 (aspergilloxide diacetate)