NP-MRD: Showing NP-Card for 12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide (NP0034872)

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Record Information

Version

2.0

Created at

2021-06-20 18:28:37 UTC

Updated at

2021-06-30 00:05:32 UTC

NP-MRD ID

NP0034872

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide

Provided By

JEOL Database JEOL Logo

Description

12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide is found in Hyrtios gumminae. 12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide was first documented in 2009 (Mahidol, C., et al.). Based on a literature review very few articles have been published on (1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-6-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120283D          

 78 82  0  0  0  0            999 V2000
   -4.3861    0.1673   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.6298   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7232    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.2188   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.0770   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -1.2442    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4506   -1.0367   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1541   -2.4273   -0.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5353   -3.2508    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.2588   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.1049   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.0588   -2.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838   -4.8960   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -4.5835   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -5.5503   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -3.6422   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -4.8383   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.3690   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.8005   -2.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1629   -1.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627   -3.3152   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0536   -1.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5810    0.2737   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5094    1.5394   -0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285    1.3806    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    1.6851   -1.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2589    3.0237   -1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3035    4.2076   -1.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2748    4.2016   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9496    4.6130    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    5.3117   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.8011   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502    2.6850    0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5930    1.4330    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3826    0.0919    0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -0.2569    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.6043   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.9752   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.4845   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.5749    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.7478    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.2809    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.6345   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -4.2804    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.8449    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.3282    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -3.5605   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -5.3190   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -6.5688   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -5.4616    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -1.8847   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -4.0006   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.9227   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.3999   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.4817   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.6762    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.3508    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.9743    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.8921   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.5608   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    3.1093   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    3.0597   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1997   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    5.1377   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    4.5705    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.6455    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    4.0010    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    5.0538   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    5.4923   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    6.2646   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    2.7440   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.7016    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    3.5435    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.4033    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.5668   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.7682    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8876    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.6302    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 29 32  1  0  0  0  0
  8 10  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  1  1  0  0  0
 24 26  1  0  0  0  0
 24 25  1  1  0  0  0
 24 32  1  0  0  0  0
 29 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 32 71  1  6  0  0  0
 23 35  1  0  0  0  0
 23 55  1  6  0  0  0
 27 28  1  0  0  0  0
 35 36  1  1  0  0  0
 27 26  1  0  0  0  0
 20 21  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  1  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
 14 16  2  0  0  0  0
 35  7  1  0  0  0  0
 14 15  1  0  0  0  0
  8 20  1  0  0  0  0
  7 43  1  6  0  0  0
 20 22  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  4  2  1  0  0  0  0
 32 33  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 25 56  1  0  0  0  0
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 25 58  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 20 51  1  6  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  0  0  0
 12 47  1  6  0  0  0
 36 76  1  0  0  0  0
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 21 52  1  0  0  0  0
  9 44  1  0  0  0  0
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 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  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

 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.3861    0.1673   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.6298   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7232    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.2188   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.0770   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -1.2442    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.0367   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1541   -2.4273   -0.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5353   -3.2508    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.2588   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.1049   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.0588   -2.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838   -4.8960   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -4.5835   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -5.5503   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -3.6422   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -4.8383   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.3690   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.8005   -2.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1629   -1.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627   -3.3152   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0536   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.2737   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5094    1.5394   -0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285    1.3806    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    1.6851   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    3.0237   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    4.2076   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    4.2016   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9496    4.6130    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    5.3117   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.8011   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502    2.6850    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.4330    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.0919    0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -0.2569    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.6043   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.9752   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.4845   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.5749    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.7478    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.2809    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.6345   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -4.2804    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.8449    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.3282    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -3.5605   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -5.3190   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -6.5688   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -5.4616    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -1.8847   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -4.0006   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.9227   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.3999   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.4817   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.6762    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.3508    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.9743    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.8921   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.5608   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    3.1093   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    3.0597   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1997   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    5.1377   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    4.5705    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.6455    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    4.0010    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    5.0538   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    5.4923   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    6.2646   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    2.7440   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.7016    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    3.5435    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.4033    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.5668   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.7682    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8876    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.6302    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 29 32  1  0
  8 10  1  0
  7  6  1  0
  6  5  1  0
  5 11  1  0
 10 11  2  0
 29 30  1  1
 24 26  1  0
 24 25  1  1
 24 32  1  0
 29 31  1  0
 11 12  1  0
 12 17  1  0
 17 18  1  0
 18 10  1  0
 18 19  2  0
 32 71  1  6
 23 35  1  0
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 27 28  1  0
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 20 21  1  0
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  8  9  1  1
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 13 14  1  0
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 14 16  2  0
 35  7  1  0
 14 15  1  0
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 31 68  1  0
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 20 51  1  6
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 36 78  1  0
 21 52  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202120283D          

 78 82  0  0  0  0            999 V2000
   -4.3861    0.1673   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.6298   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7232    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.2188   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.0770   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -1.2442    0.3446 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4506   -1.0367   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1541   -2.4273   -0.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5353   -3.2508    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.2588   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.1049   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.0588   -2.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838   -4.8960   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -4.5835   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -5.5503   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -3.6422   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -4.8383   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.3690   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.8005   -2.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1629   -1.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627   -3.3152   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0536   -1.0110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5810    0.2737   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5094    1.5394   -0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285    1.3806    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    1.6851   -1.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2589    3.0237   -1.7540 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3035    4.2076   -1.7646 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2748    4.2016   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9496    4.6130    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    5.3117   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.8011   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502    2.6850    0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5930    1.4330    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3826    0.0919    0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -0.2569    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.6043   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.9752   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.4845   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.5749    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -1.7478    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706   -0.2809    0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -0.6345   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -4.2804    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.8449    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.3282    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -3.5605   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -5.3190   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -6.5688   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -5.4616    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7844   -4.0006   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.9227   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.3999   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.4817   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.6762    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.3508    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.9743    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.8921   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.5608   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    3.1093   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    3.0597   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1997   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    5.1377   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    4.5705    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.6455    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    4.0010    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    5.0538   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    5.4923   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    6.2646   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    2.7440   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.7016    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    3.5435    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.4033    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.5668   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.7682    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8876    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.6302    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0  0  0  0
 29 32  1  0  0  0  0
  8 10  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  0  0  0  0
 10 11  2  0  0  0  0
 29 30  1  1  0  0  0
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 29 31  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
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 32 71  1  6  0  0  0
 23 35  1  0  0  0  0
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 35 36  1  1  0  0  0
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 20 21  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  1  0  0  0
 24 23  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 35  7  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 22  1  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  4  2  1  0  0  0  0
 32 33  1  0  0  0  0
  2  3  2  0  0  0  0
 33 34  1  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
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 25 56  1  0  0  0  0
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 25 58  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 20 51  1  6  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  0  0  0
 12 47  1  6  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 21 52  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  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>
NP0034872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([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])C3=C(C(=O)O[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O7/c1-15(30)34-17-13-20-28(6)12-9-18-26(3,4)10-8-11-27(18,5)19(28)14-21(32)29(20,7)23-22(17)25(35-16(2)31)36-24(23)33/h17-21,25,32H,8-14H2,1-7H3/t17-,18+,19-,20+,21-,25-,27+,28-,29-/m1/s1

> <INCHI_KEY>
XNSLEACQHHZOKS-KGYJZEKUSA-N

> <FORMULA>
C29H42O7

> <MOLECULAR_WEIGHT>
502.648

> <EXACT_MASS>
502.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.52787033779096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-6-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
4.142899958333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.611467381798246

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.661012119796785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9706289810450937

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
131.5902

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.3861    0.1673   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.6298   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7232    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.2188   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.0770   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -1.2442    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.0367   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1541   -2.4273   -0.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5353   -3.2508    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.2588   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.1049   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.0588   -2.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838   -4.8960   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -4.5835   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -5.5503   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -3.6422   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -4.8383   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.3690   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.8005   -2.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1629   -1.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627   -3.3152   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0536   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.2737   -0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5094    1.5394   -0.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3285    1.3806    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5211    1.6851   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2589    3.0237   -1.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    4.2076   -1.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    4.2016   -0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9496    4.6130    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402    5.3117   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.8011   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502    2.6850    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.4330    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.0919    0.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8075   -0.2569    1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094    0.6043   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258    0.9752   -2.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6398   -0.4845   -2.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6122   -2.5749    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8056   -4.2804    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4010   -2.8449    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -3.3282    1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719   -3.5605   -3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -5.3190   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -6.5688   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -5.4616    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -1.8847   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -4.0006   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -0.9227   -1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -1.3999   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1098    0.4817   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769    1.6762    1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674    0.3508    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446    1.9743    0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2769    0.8921   -1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918    1.5608   -2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    3.1093   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8789    3.0597   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1997   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    5.1377   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    4.5705    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.6455    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    4.0010    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    5.0538   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560    5.4923   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    6.2646   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    2.7440   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    2.7016    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    3.5435    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538    1.4033    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.5668   -0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -0.7682    2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952   -0.8876    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    0.6302    2.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
 29 32  1  0
  8 10  1  0
  7  6  1  0
  6  5  1  0
  5 11  1  0
 10 11  2  0
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 24 26  1  0
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 29 31  1  0
 11 12  1  0
 12 17  1  0
 17 18  1  0
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 32 71  1  6
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 27 28  1  0
 35 36  1  1
 27 26  1  0
 20 21  1  0
 28 29  1  0
  8  9  1  1
 24 23  1  0
 13 14  1  0
 23 22  1  0
 14 16  2  0
 35  7  1  0
 14 15  1  0
  8 20  1  0
  7 43  1  6
 20 22  1  0
  5  4  1  0
  8  7  1  0
  4  2  1  0
 32 33  1  0
  2  3  2  0
 33 34  1  0
  2  1  1  0
 12 13  1  0
 27 61  1  0
 27 62  1  0
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 33 72  1  0
 33 73  1  0
 34 74  1  0
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 30 66  1  0
 30 67  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 20 51  1  6
 22 53  1  0
 22 54  1  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
 12 47  1  6
 36 76  1  0
 36 77  1  0
 36 78  1  0
 21 52  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  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      -4.386   0.167  -2.010  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.719  -0.630  -0.933  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.127  -0.723   0.216  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.591  -1.219  -1.418  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.902  -2.077  -0.495  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.908  -1.244   0.345  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.451  -1.037  -0.390  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.154  -2.427  -0.698  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.535  -3.251   0.555  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.108  -3.259  -1.414  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214  -3.105  -1.323  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.944  -4.059  -2.184  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.784  -4.896  -1.395  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.104  -4.583  -1.437  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.889  -5.550  -0.604  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.593  -3.642  -2.046  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.897  -4.838  -2.767  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.305  -4.369  -2.346  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.387  -4.801  -2.704  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.422  -2.163  -1.568  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.263  -3.315  -1.667  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.328  -1.054  -1.011  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.581   0.274  -0.789  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.509   1.539  -0.540  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.329   1.381   0.761  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.521   1.685  -1.717  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.259   3.024  -1.754  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.303   4.208  -1.765  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.275   4.202  -0.607  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.950   4.613   0.714  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.240   5.312  -0.932  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.566   2.801  -0.562  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.450   2.685   0.490  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.593   1.433   0.275  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.383   0.092   0.217  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.808  -0.257   1.661  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.309   0.604  -1.619  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.726   0.975  -2.335  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.640  -0.485  -2.850  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.612  -2.575   0.177  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.747  -1.748   1.303  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.371  -0.281   0.574  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.165  -0.635  -1.379  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.806  -4.280   0.286  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.401  -2.845   1.079  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.715  -3.328   1.275  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.472  -3.561  -3.004  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.954  -5.319  -0.688  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.727  -6.569  -0.966  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.591  -5.462   0.443  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.124  -1.885  -2.587  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.784  -4.001  -2.182  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.142  -0.923  -1.732  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.822  -1.400  -0.098  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.110   0.482  -1.765  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.777   1.676   1.654  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.667   0.351   0.904  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.245   1.974   0.760  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.277   0.892  -1.674  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.992   1.561  -2.672  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.955   3.109  -0.914  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.879   3.060  -2.658  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.769   4.200  -2.724  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.886   5.138  -1.751  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.250   4.571   1.555  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.316   5.646   0.655  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.815   4.001   0.963  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.641   5.054  -1.813  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.556   5.492  -0.097  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.740   6.265  -1.144  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.042   2.744  -1.531  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.856   2.702   1.505  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.774   3.543   0.428  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.154   1.403   1.078  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.034   1.567  -0.661  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.010  -0.768   2.207  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.695  -0.888   1.705  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.033   0.630   2.257  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    6   11    4   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7    6   35   43    8                                             
CONECT    8   10    9   20    7                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   18                                                  
CONECT   11    5   10   12                                                  
CONECT   12   11   17   13   47                                             
CONECT   13   14   12                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14   48   49   50                                             
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   10   19                                                  
CONECT   19   18                                                            
CONECT   20   21    8   22   51                                             
CONECT   21   20   52                                                       
CONECT   22   23   20   53   54                                             
CONECT   23   35   55   24   22                                             
CONECT   24   26   25   32   23                                             
CONECT   25   24   56   57   58                                             
CONECT   26   24   27   59   60                                             
CONECT   27   28   26   61   62                                             
CONECT   28   27   29   63   64                                             
CONECT   29   32   30   31   28                                             
CONECT   30   29   65   66   67                                             
CONECT   31   29   68   69   70                                             
CONECT   32   29   24   71   33                                             
CONECT   33   32   34   72   73                                             
CONECT   34   35   33   74   75                                             
CONECT   35   34   23   36    7                                             
CONECT   36   35   76   77   78                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
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
   -4.3861    0.1673   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7194   -0.6298   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1273   -0.7232    0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -1.2188   -1.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.0770   -0.4952 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9075   -1.2442    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.0367   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1541   -2.4273   -0.6977 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5353   -3.2508    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -3.2588   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -3.1049   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -4.0588   -2.1835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7838   -4.8960   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -4.5835   -1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886   -5.5503   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925   -3.6422   -2.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970   -4.8383   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -4.3690   -2.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3865   -4.8005   -2.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -2.1629   -1.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2627   -3.3152   -1.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.0536   -1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8225   -1.3999   -0.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8789    3.0597   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    4.1997   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862    5.1377   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    4.5705    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(Acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0,.0,.0,]henicos-5(9)-en-6-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₂O₇

Average Mass

502.6480 Da

Monoisotopic Mass

502.29305 Da

IUPAC Name

(1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-6-yl acetate

Traditional Name

(1R,2S,4R,6R,10S,11R,13R,14S,19S)-4-(acetyloxy)-11-hydroxy-1,10,14,18,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([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])C3=C(C(=O)O[C@@]3([H])OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H42O7/c1-15(30)34-17-13-20-28(6)12-9-18-26(3,4)10-8-11-27(18,5)19(28)14-21(32)29(20,7)23-22(17)25(35-16(2)31)36-24(23)33/h17-21,25,32H,8-14H2,1-7H3/t17-,18+,19-,20+,21-,25-,27+,28-,29-/m1/s1

InChI Key

XNSLEACQHHZOKS-KGYJZEKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Hyrtios gumminae	JEOL database	Mahidol, C., et al, J. Nat. Prod. 72, 1870 (2009)

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	4.11	ALOGPS
logP	4.14	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.59 m³·mol⁻¹	ChemAxon
Polarizability	55.53 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mahidol, C., et al. (2009). Mahidol, C., et al, J. Nat. Prod. 72, 1870 (2009). J. Nat. Prod..

Showing NP-Card for 12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide (NP0034872)

MOL for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

3D MOL for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

3D SDF for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

3D-SDF for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

PDB for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

3D PDB for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

SMILES for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

INCHI for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

Structure for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)

3D Structure for NP0034872 (12beta-hydroxy-16alpha,20beta-diacetoxy-17-scalaren-19,20-olide)