NP-MRD: Showing NP-Card for sinubrasolide F (NP0042913)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:31 UTC

Updated at

2021-06-30 00:18:18 UTC

NP-MRD ID

NP0042913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sinubrasolide F

Provided By

JEOL Database JEOL Logo

Description

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane]-15',18'-dien-7'-yl acetate belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. sinubrasolide F is found in Sinularia brassica. sinubrasolide F was first documented in 2013 (Huang, C. -Y., et al.). Based on a literature review very few articles have been published on (1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Henicosane]-15',18'-dien-7'-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

 76 81  0  0  0  0            999 V2000
    1.5796   -4.3457   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -3.6239   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -3.9344   -3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.5707   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8271   -1.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8793   -1.5537   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -2.8629    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.7447    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.1691   -1.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.4201   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5609    1.0350    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7664    2.1423    2.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0192    2.9776    1.7424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2751    4.0300    2.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3480    3.3849    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.5122    4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.8361    6.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9692    6.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.9832    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.8563    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5505    4.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    3.4900    4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.4869    3.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6553    0.5513    3.7381 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3990   -0.4670    2.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1830   -1.4554    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3419   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6445   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    2.3064   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    0.3575    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.8248    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.3202    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    3.4831    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    4.5615    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    4.7842    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6125    1.4843    7.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.2360    6.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.9790    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.2865    5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9549    5.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.8268    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.1424    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.0192    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1908    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.0330    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.4920    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0119    1.8845    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4360    2.3518   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0528   -0.4200   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0  0  0  0
 21 20  1  0  0  0  0
 11 10  1  0  0  0  0
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  8 26  1  0  0  0  0
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 33 35  1  0  0  0  0
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 35 29  1  0  0  0  0
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 29 30  1  6  0  0  0
 21 22  1  1  0  0  0
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 12 50  1  1  0  0  0
 15 14  1  0  0  0  0
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  8  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 23 12  1  0  0  0  0
 30 31  1  0  0  0  0
  8  6  1  0  0  0  0
  9 28  1  0  0  0  0
 29 28  1  0  0  0  0
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  5  6  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 19 20  2  0  0  0  0
 33 34  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 12 11  1  0  0  0  0
 31 32  2  0  0  0  0
 26 25  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 26 11  1  0  0  0  0
  2  3  2  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 33 69  1  6  0  0  0
 35 73  1  6  0  0  0
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 20 57  1  0  0  0  0
 14 53  1  0  0  0  0
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 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 27 66  1  0  0  0  0
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 27 68  1  0  0  0  0
  9 46  1  6  0  0  0
  5 40  1  6  0  0  0
  6 41  1  6  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 34 70  1  0  0  0  0
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 34 72  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.5796   -4.3457   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -3.6239   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -3.9344   -3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.5707   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8271   -1.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8793   -1.5537   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -2.8629    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.7447    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.1691   -1.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.4201   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.0350    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7664    2.1423    2.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0192    2.9776    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    4.0300    2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    3.3849    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.5122    4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.8361    6.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9692    6.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.9832    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.8563    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5505    4.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    3.4900    4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.4869    3.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6553    0.5513    3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.4670    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.2103    1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0256    1.0564    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2642   -0.0546   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6451    1.1608   -3.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8024    1.9849   -4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9322   -0.4132   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8788   -4.7001   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -5.2113   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7935   -0.9854   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.6722    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1830   -1.4554    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3419   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8540    2.3064   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9104    2.8248    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4800    4.7842    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6125    1.4843    7.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.2360    6.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.9790    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.2865    5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9549    5.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.8268    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.1424    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.0192    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1908    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.0330    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.4920    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.4437    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    1.8845    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.2786   -5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3518   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.7058   -5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.9972   -5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.4584   -4.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -1.2563   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5025   -4.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.4200   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 21 20  1  0
 11 10  1  0
 10  9  1  0
  8 26  1  0
 21 15  1  0
 17 18  2  0
 33 35  1  0
 23 61  1  6
 35 29  1  0
 11 49  1  6
 19 17  1  0
  8 45  1  1
 29 30  1  6
 21 22  1  1
 21 23  1  0
 12 50  1  1
 15 14  1  0
 26 27  1  1
  8  9  1  0
 14 13  1  0
 13 12  1  0
 23 12  1  0
 30 31  1  0
  8  6  1  0
  9 28  1  0
 29 28  1  0
 29  5  1  0
  5  6  1  0
 31 33  1  0
 35 36  1  0
 19 20  2  0
 33 34  1  0
 23 24  1  0
  6  7  1  0
 12 11  1  0
 31 32  2  0
 26 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 26 11  1  0
  2  3  2  0
 17 16  1  0
  2  1  1  0
 33 69  1  6
 35 73  1  6
 19 56  1  0
 16 55  1  0
 20 57  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  0
 10 48  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  6
  5 40  1  6
  6 41  1  6
 36 74  1  0
 36 75  1  0
 36 76  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212102273D          

 76 81  0  0  0  0            999 V2000
    1.5796   -4.3457   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -3.6239   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -3.9344   -3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.5707   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8271   -1.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8793   -1.5537   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -2.8629    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.7447    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.1691   -1.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.4201   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5609    1.0350    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7664    2.1423    2.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0192    2.9776    1.7424 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2751    4.0300    2.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3480    3.3849    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.5122    4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.8361    6.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9692    6.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.9832    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.8563    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5505    4.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    3.4900    4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.4869    3.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6553    0.5513    3.7381 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3990   -0.4670    2.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2716    0.2103    1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0256    1.0564    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5828   -2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.4617   -2.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2642   -0.0546   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.6182   -3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.1608   -3.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.5957   -4.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8024    1.9849   -4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.5164   -4.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322   -0.4132   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -3.6819   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -4.7001   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -5.2113   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.4195   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.9854   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.6722    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.4757    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.4558    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.4554    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3419   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6445   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    2.3064   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    0.3575    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.8248    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.3202    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    3.4831    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    4.5615    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    4.7842    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    4.0954    4.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.4843    7.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.2360    6.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.9790    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.2865    5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9549    5.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.8268    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.1424    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.0192    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1908    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.0330    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.4920    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.4437    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    1.8845    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.2786   -5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3518   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.7058   -5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.9972   -5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.4584   -4.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -1.2563   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5025   -4.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.4200   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0  0  0  0
 21 20  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  8 26  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 33 35  1  0  0  0  0
 23 61  1  6  0  0  0
 35 29  1  0  0  0  0
 11 49  1  6  0  0  0
 19 17  1  0  0  0  0
  8 45  1  1  0  0  0
 29 30  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 12 50  1  1  0  0  0
 15 14  1  0  0  0  0
 26 27  1  1  0  0  0
  8  9  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 23 12  1  0  0  0  0
 30 31  1  0  0  0  0
  8  6  1  0  0  0  0
  9 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29  5  1  0  0  0  0
  5  6  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 19 20  2  0  0  0  0
 33 34  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
 12 11  1  0  0  0  0
 31 32  2  0  0  0  0
 26 25  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 26 11  1  0  0  0  0
  2  3  2  0  0  0  0
 17 16  1  0  0  0  0
  2  1  1  0  0  0  0
 33 69  1  6  0  0  0
 35 73  1  6  0  0  0
 19 56  1  0  0  0  0
 16 55  1  0  0  0  0
 20 57  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  9 46  1  6  0  0  0
  5 40  1  6  0  0  0
  6 41  1  6  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2(C(=C([H])C1=O)C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@]5(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-15-17(3)30(36-27(15)33)26(34-18(4)31)16(2)25-24(35-30)14-23-21-8-7-19-13-20(32)9-11-28(19,5)22(21)10-12-29(23,25)6/h9,11,13,15-17,21-26H,7-8,10,12,14H2,1-6H3/t15-,16-,17+,21+,22-,23-,24-,25-,26-,28-,29-,30+/m0/s1

> <INCHI_KEY>
GHGAUOFSOCIDAM-ZHLMLIHLSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.54123577719834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-dien-7'-yl acetate

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
5.2494888433333315

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.863486461960257

> <JCHEM_PKA_STRONGEST_BASIC>
-4.286605652547846

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
135.03949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-dien-7'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    1.5796   -4.3457   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -3.6239   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -3.9344   -3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.5707   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8271   -1.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8793   -1.5537   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -2.8629    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.7447    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.1691   -1.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.4201   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.0350    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7664    2.1423    2.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0192    2.9776    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    4.0300    2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    3.3849    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.5122    4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.8361    6.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9692    6.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.9832    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.8563    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5505    4.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    3.4900    4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.4869    3.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6553    0.5513    3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.4670    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.2103    1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0256    1.0564    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5828   -2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.4617   -2.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2642   -0.0546   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.6182   -3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.1608   -3.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.5957   -4.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8024    1.9849   -4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.5164   -4.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322   -0.4132   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -3.6819   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -4.7001   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -5.2113   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.4195   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.9854   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.6722    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.4757    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.4558    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.4554    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3419   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6445   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    2.3064   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    0.3575    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.8248    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.3202    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    3.4831    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    4.5615    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    4.7842    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    4.0954    4.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.4843    7.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.2360    6.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.9790    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.2865    5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9549    5.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.8268    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.1424    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.0192    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1908    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.0330    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.4920    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.4437    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    1.8845    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.2786   -5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3518   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.7058   -5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.9972   -5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.4584   -4.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -1.2563   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5025   -4.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.4200   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 21 20  1  0
 11 10  1  0
 10  9  1  0
  8 26  1  0
 21 15  1  0
 17 18  2  0
 33 35  1  0
 23 61  1  6
 35 29  1  0
 11 49  1  6
 19 17  1  0
  8 45  1  1
 29 30  1  6
 21 22  1  1
 21 23  1  0
 12 50  1  1
 15 14  1  0
 26 27  1  1
  8  9  1  0
 14 13  1  0
 13 12  1  0
 23 12  1  0
 30 31  1  0
  8  6  1  0
  9 28  1  0
 29 28  1  0
 29  5  1  0
  5  6  1  0
 31 33  1  0
 35 36  1  0
 19 20  2  0
 33 34  1  0
 23 24  1  0
  6  7  1  0
 12 11  1  0
 31 32  2  0
 26 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 26 11  1  0
  2  3  2  0
 17 16  1  0
  2  1  1  0
 33 69  1  6
 35 73  1  6
 19 56  1  0
 16 55  1  0
 20 57  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  0
 10 48  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  6
  5 40  1  6
  6 41  1  6
 36 74  1  0
 36 75  1  0
 36 76  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.580  -4.346  -3.139  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.271  -3.624  -3.045  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.737  -3.934  -3.661  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.380  -2.571  -2.191  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.830  -1.827  -1.917  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.879  -1.554  -0.395  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.982  -2.863   0.393  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.368  -0.745   0.012  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.884   0.169  -1.137  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.480   1.420  -0.462  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.561   1.035   1.010  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.766   2.142   2.050  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.019   2.978   1.742  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.275   4.030   2.817  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.348   3.385   4.177  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.459   3.512   4.925  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.604   2.836   6.229  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.615   2.969   6.908  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.487   1.983   6.675  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.379   1.856   5.934  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.130   2.551   4.599  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.925   3.490   4.823  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.865   1.487   3.469  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.655   0.551   3.738  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.399  -0.467   2.611  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.272   0.210   1.239  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.026   1.056   1.203  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.140   0.583  -2.028  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.881  -0.462  -2.669  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.264  -0.055  -2.652  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.570   0.618  -3.792  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.645   1.161  -3.992  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.416   0.596  -4.754  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.802   1.985  -4.861  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.543  -0.516  -4.164  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.932  -0.413  -4.532  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.341  -3.682  -3.557  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.879  -4.700  -2.150  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.469  -5.211  -3.799  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.716  -2.420  -2.183  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.794  -0.985  -0.197  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.135  -2.672   1.458  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.081  -3.476   0.285  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.835  -3.456   0.043  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.183  -1.455   0.220  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.668  -0.342  -1.707  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.471   1.645  -0.871  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.854   2.306  -0.618  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.427   0.358   1.101  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.910   2.825   2.022  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.894   2.320   1.657  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.907   3.483   0.776  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.204   4.561   2.576  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.480   4.784   2.805  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.317   4.095   4.610  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.612   1.484   7.628  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.580   1.236   6.334  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.593   3.979   3.902  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.172   4.287   5.537  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.060   2.955   5.232  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.748   0.827   3.446  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.252   1.142   3.899  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.818  -0.019   4.659  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.224  -1.191   2.600  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.508  -1.033   2.850  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.217   1.492   0.218  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.896   0.444   1.463  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.012   1.885   1.916  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.784   0.279  -5.736  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.436   2.352  -3.897  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.549   2.706  -5.213  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.028   1.997  -5.574  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.932  -1.458  -4.573  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.503  -1.256  -4.136  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.395   0.502  -4.152  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.053  -0.420  -5.621  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   29    6    4   40                                             
CONECT    6    8    5    7   41                                             
CONECT    7    6   42   43   44                                             
CONECT    8   26   45    9    6                                             
CONECT    9   10    8   28   46                                             
CONECT   10   11    9   47   48                                             
CONECT   11   10   49   12   26                                             
CONECT   12   50   13   23   11                                             
CONECT   13   14   12   51   52                                             
CONECT   14   15   13   53   54                                             
CONECT   15   16   21   14                                                  
CONECT   16   15   17   55                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   17   20   56                                                  
CONECT   20   21   19   57                                                  
CONECT   21   20   15   22   23                                             
CONECT   22   21   58   59   60                                             
CONECT   23   61   21   12   24                                             
CONECT   24   23   25   62   63                                             
CONECT   25   26   24   64   65                                             
CONECT   26    8   27   25   11                                             
CONECT   27   26   66   67   68                                             
CONECT   28    9   29                                                       
CONECT   29   35   30   28    5                                             
CONECT   30   29   31                                                       
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   35   31   34   69                                             
CONECT   34   33   70   71   72                                             
CONECT   35   33   29   36   73                                             
CONECT   36   35   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    1.5796   -4.3457   -3.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -3.6239   -3.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373   -3.9344   -3.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802   -2.5707   -2.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8301   -1.8271   -1.9173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8793   -1.5537   -0.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9823   -2.8629    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679   -0.7447    0.0119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8836    0.1691   -1.1367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4797    1.4201   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5609    1.0350    1.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7664    2.1423    2.0505 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0192    2.9776    1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751    4.0300    2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    3.3849    4.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591    3.5122    4.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    2.8361    6.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    2.9692    6.9080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    1.9832    6.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    1.8563    5.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303    2.5505    4.5988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9245    3.4900    4.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    1.4869    3.4689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6553    0.5513    3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -0.4670    2.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.2103    1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0256    1.0564    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.5828   -2.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -0.4617   -2.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2642   -0.0546   -2.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.6182   -3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451    1.1608   -3.9922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155    0.5957   -4.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8024    1.9849   -4.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5431   -0.5164   -4.1640 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9322   -0.4132   -4.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407   -3.6819   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8788   -4.7001   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -5.2113   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -2.4195   -2.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.9854   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346   -2.6722    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -3.4757    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -3.4558    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830   -1.4554    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -0.3419   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    1.6445   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540    2.3064   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    0.3575    1.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    2.8248    2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.3202    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    3.4831    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    4.5615    2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800    4.7842    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169    4.0954    4.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.4843    7.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    1.2360    6.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    3.9790    3.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.2865    5.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    2.9549    5.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484    0.8268    3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    1.1424    3.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184   -0.0192    4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.1908    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.0330    2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172    1.4920    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    0.4437    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    1.8845    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.2786   -5.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3518   -3.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    2.7058   -5.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.9972   -5.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322   -1.4584   -4.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031   -1.2563   -4.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5025   -4.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.4200   -5.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  2  0
 21 20  1  0
 11 10  1  0
 10  9  1  0
  8 26  1  0
 21 15  1  0
 17 18  2  0
 33 35  1  0
 23 61  1  6
 35 29  1  0
 11 49  1  6
 19 17  1  0
  8 45  1  1
 29 30  1  6
 21 22  1  1
 21 23  1  0
 12 50  1  1
 15 14  1  0
 26 27  1  1
  8  9  1  0
 14 13  1  0
 13 12  1  0
 23 12  1  0
 30 31  1  0
  8  6  1  0
  9 28  1  0
 29 28  1  0
 29  5  1  0
  5  6  1  0
 31 33  1  0
 35 36  1  0
 19 20  2  0
 33 34  1  0
 23 24  1  0
  6  7  1  0
 12 11  1  0
 31 32  2  0
 26 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 26 11  1  0
  2  3  2  0
 17 16  1  0
  2  1  1  0
 33 69  1  6
 35 73  1  6
 19 56  1  0
 16 55  1  0
 20 57  1  0
 14 53  1  0
 14 54  1  0
 13 51  1  0
 13 52  1  0
 25 64  1  0
 25 65  1  0
 24 62  1  0
 24 63  1  0
 10 47  1  0
 10 48  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  6
  5 40  1  6
  6 41  1  6
 36 74  1  0
 36 75  1  0
 36 76  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,2R,2's,3R,4S,4's,7's,8's,9'r,10's,13's,14'r)-3,4,8',10',14'-Pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0,.0,.0,]henicosane]-15',18'-dien-7'-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₀O₆

Average Mass

496.6440 Da

Monoisotopic Mass

496.28249 Da

IUPAC Name

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-dien-7'-yl acetate

Traditional Name

(1'S,2R,2'S,3R,4S,4'S,7'S,8'S,9'R,10'S,13'S,14'R)-3,4,8',10',14'-pentamethyl-5,17'-dioxo-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-15',18'-dien-7'-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@]2(C(=C([H])C1=O)C([H])([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@]5(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]5([H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O6/c1-15-17(3)30(36-27(15)33)26(34-18(4)31)16(2)25-24(35-30)14-23-21-8-7-19-13-20(32)9-11-28(19,5)22(21)10-12-29(23,25)6/h9,11,13,15-17,21-26H,7-8,10,12,14H2,1-6H3/t15-,16-,17+,21+,22-,23-,24-,25-,26-,28-,29-,30+/m0/s1

InChI Key

GHGAUOFSOCIDAM-ZHLMLIHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia brassica	JEOL database	Huang, C. -Y., et al, J. Nat. Prod. 76, 1902 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Withanolide-skeleton
Prostaglandin skeleton
Eicosanoid
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
Delta-1,4-steroid
Ketal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Fatty acyl
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Cyclic ketone
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.92	ALOGPS
logP	5.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	18.86	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.04 m³·mol⁻¹	ChemAxon
Polarizability	55.54 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	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

30771191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72703881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang, C. -Y., et al. (2013). Huang, C. -Y., et al, J. Nat. Prod. 76, 1902 (2013). J. Nat. Prod..

Showing NP-Card for sinubrasolide F (NP0042913)

MOL for NP0042913 (sinubrasolide F)

3D MOL for NP0042913 (sinubrasolide F)

3D SDF for NP0042913 (sinubrasolide F)

3D-SDF for NP0042913 (sinubrasolide F)

PDB for NP0042913 (sinubrasolide F)

3D PDB for NP0042913 (sinubrasolide F)

SMILES for NP0042913 (sinubrasolide F)

INCHI for NP0042913 (sinubrasolide F)

Structure for NP0042913 (sinubrasolide F)

3D Structure for NP0042913 (sinubrasolide F)