NP-MRD: Showing NP-Card for 12alpha-O-acetylhyrtiolide (NP0026021)

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Record Information

Version

2.0

Created at

2021-06-19 17:59:20 UTC

Updated at

2021-06-29 23:51:18 UTC

NP-MRD ID

NP0026021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12alpha-O-acetylhyrtiolide

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,4R,8R,10S,11S,13R,14S,19S)-4,8-dihydroxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-11-yl acetate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. 12alpha-O-acetylhyrtiolide is found in Hyrtios erectus. 12alpha-O-acetylhyrtiolide was first documented in 2004 (Qiu, Y., et al.). Based on a literature review very few articles have been published on (1R,2S,4R,8R,10S,11S,13R,14S,19S)-4,8-dihydroxy-1,10,14,18,18-pentamethyl-6-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-11-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

 73 77  0  0  0  0            999 V2000
   -3.4555    3.8984   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.7740   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.7828   -2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.7645   -0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.5783   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    0.7958   -1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1888    0.9946    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    1.5979    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6756    0.6619   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.9644   -0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5451    4.0621    0.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7622    3.5179    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3781    2.5958    2.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5456    1.6196    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4766    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8856    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566    0.6619    2.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3317    0.1114    2.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1027   -0.2572    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6668   -1.5343    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4954    1.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2092   -1.5874    2.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7391   -1.4940    2.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0274   -0.4698    3.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.1607    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.7920    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.6701   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9404    0.6547   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.0243   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.2858    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -1.6038    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.6533   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.9483   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    4.3129    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    4.6860   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5400   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4279   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0328   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.6844   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7986    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.1622   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.3086   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.2130    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.3833   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7984   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.7514   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    4.6588    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.9889    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    4.3580    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.0457    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1646    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.9089    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    4.2389    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.8793    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    3.9980    3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.6145    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.9361    3.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1272    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -0.7649    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.8608    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4443    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5757   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.6293    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4443    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.4819    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.5849    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.4415    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.4962    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3527   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    0.6224   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.0613   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.9677   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.8476   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 25 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
 32  5  1  0  0  0  0
  8 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 32 21  1  0  0  0  0
 16 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  1  0  0  0
 18 19  1  0  0  0  0
  8  9  1  6  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 27 28  1  0  0  0  0
 32 26  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 13 15  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
 32 33  1  6  0  0  0
 26 25  2  0  0  0  0
 30 31  2  0  0  0  0
  8 16  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
  4  2  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
 16 56  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  7 40  1  1  0  0  0
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 21 64  1  1  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  1  0  0  0
 27 69  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 28 70  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 24 68  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4555    3.8984   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.7740   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.7828   -2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.7645   -0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.5783   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    0.7958   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.9946    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    1.5979    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6756    0.6619   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.9644   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    4.0621    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.5179    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.5958    2.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5456    1.6196    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4766    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8856    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566    0.6619    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.1114    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -0.2572    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6668   -1.5343    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4954    1.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2092   -1.5874    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -1.4940    2.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0274   -0.4698    3.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.1607    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.7920    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.6701   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0735   -1.0243   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.2858    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3122   -0.6533   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.9483   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    4.3129    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    4.6860   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5400   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4279   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0328   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.6844   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7986    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.1622   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.3086   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.2130    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.3833   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7984   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.7514   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    4.6588    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.9889    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    4.3580    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.0457    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1646    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4817   -0.1272    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -0.7649    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.8608    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4443    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5757   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.6293    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4443    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.4819    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.5849    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.4415    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.4962    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3527   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    0.6224   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.0613   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.9677   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.8476   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 25 30  1  0
 30 29  1  0
 29 27  1  0
 27 26  1  0
 32  5  1  0
  8 10  1  0
  5  6  1  0
 10 11  1  0
 32 21  1  0
 16 13  1  0
 13 12  1  0
 17 18  1  0
 13 14  1  1
 18 19  1  0
  8  9  1  6
  7 19  1  0
 19 20  1  6
 27 28  1  0
 32 26  1  0
 11 12  1  0
 21 22  1  0
 13 15  1  0
 22 23  1  0
  5  4  1  0
 23 25  1  0
 32 33  1  6
 26 25  2  0
 30 31  2  0
  8 16  1  0
 23 24  1  0
  8  7  1  0
  4  2  1  0
 16 17  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
  7 40  1  1
  5 37  1  6
  6 38  1  0
  6 39  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  1
 27 69  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  9 41  1  0
  9 42  1  0
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 20 61  1  0
 20 62  1  0
 20 63  1  0
 28 70  1  0
 12 48  1  0
 12 49  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 24 68  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306192119593D          

 73 77  0  0  0  0            999 V2000
   -3.4555    3.8984   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.7740   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.7828   -2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.7645   -0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.5783   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    0.7958   -1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1888    0.9946    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    1.5979    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6756    0.6619   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.9644   -0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5451    4.0621    0.3265 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7622    3.5179    1.0543 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3781    2.5958    2.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5456    1.6196    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4766    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8856    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566    0.6619    2.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3317    0.1114    2.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1027   -0.2572    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6668   -1.5343    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4954    1.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2092   -1.5874    2.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7391   -1.4940    2.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0274   -0.4698    3.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.1607    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.7920    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.6701   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9404    0.6547   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.0243   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.2858    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -1.6038    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.6533   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.9483   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    4.3129    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    4.6860   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5400   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4279   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0328   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.6844   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7986    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.1622   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.3086   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.2130    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.3833   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7984   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.7514   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    4.6588    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.9889    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    4.3580    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.0457    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1646    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.9089    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    4.2389    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.8793    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    3.9980    3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.6145    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.9361    3.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1272    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -0.7649    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.8608    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4443    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5757   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.6293    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4443    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.4819    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.5849    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.4415    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.4962    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3527   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    0.6224   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.0613   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.9677   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.8476   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 25 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 26  1  0  0  0  0
 32  5  1  0  0  0  0
  8 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 32 21  1  0  0  0  0
 16 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  1  0  0  0
 18 19  1  0  0  0  0
  8  9  1  6  0  0  0
  7 19  1  0  0  0  0
 19 20  1  6  0  0  0
 27 28  1  0  0  0  0
 32 26  1  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 13 15  1  0  0  0  0
 22 23  1  0  0  0  0
  5  4  1  0  0  0  0
 23 25  1  0  0  0  0
 32 33  1  6  0  0  0
 26 25  2  0  0  0  0
 30 31  2  0  0  0  0
  8 16  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
  4  2  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
  2  3  2  0  0  0  0
 16 56  1  1  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  7 40  1  1  0  0  0
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 21 64  1  1  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  1  0  0  0
 27 69  1  6  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 28 70  1  0  0  0  0
 12 48  1  0  0  0  0
 12 49  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 24 68  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])OC(=O)C2=C1[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3/t15-,16+,17-,18+,19+,23-,25+,26-,27-/m1/s1

> <INCHI_KEY>
RGURHVHMFJDSOE-WECKTULJSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.611

> <EXACT_MASS>
460.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.706681981513626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.701774548

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.227764055412198

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.465491613335663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1144973550821513

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
122.43869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4555    3.8984   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.7740   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.7828   -2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.7645   -0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.5783   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    0.7958   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.9946    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    1.5979    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6756    0.6619   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.9644   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    4.0621    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.5179    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.5958    2.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5456    1.6196    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4766    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8856    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566    0.6619    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.1114    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -0.2572    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6668   -1.5343    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -0.4954    1.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2092   -1.5874    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391   -1.4940    2.4364 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0274   -0.4698    3.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956   -1.1607    1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8238   -0.7920    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -0.6701   -1.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9404    0.6547   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.0243   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.2858    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -1.6038    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.6533   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.9483   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    4.3129    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    4.6860   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5400   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4279   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0328   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.6844   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7986    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.1622   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.3086   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.2130    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.3833   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7984   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.7514   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    4.6588    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.9889    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    4.3580    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.0457    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1646    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.9089    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    4.2389    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.8793    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    3.9980    3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.6145    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.9361    3.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1272    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -0.7649    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.8608    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4443    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5757   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.6293    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4443    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.4819    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.5849    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.4415    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.4962    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3527   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    0.6224   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.0613   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.9677   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.8476   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 25 30  1  0
 30 29  1  0
 29 27  1  0
 27 26  1  0
 32  5  1  0
  8 10  1  0
  5  6  1  0
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 32 21  1  0
 16 13  1  0
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 17 18  1  0
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  8  9  1  6
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 32 26  1  0
 11 12  1  0
 21 22  1  0
 13 15  1  0
 22 23  1  0
  5  4  1  0
 23 25  1  0
 32 33  1  6
 26 25  2  0
 30 31  2  0
  8 16  1  0
 23 24  1  0
  8  7  1  0
  4  2  1  0
 16 17  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
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  7 40  1  1
  5 37  1  6
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 33 71  1  0
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 24 68  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.455   3.898  -0.622  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.773   2.774  -1.337  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.486   2.783  -2.527  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.510   1.765  -0.464  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.895   0.578  -1.017  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.367   0.796  -1.018  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.189   0.995   0.416  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.653   1.598   0.486  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.676   0.662  -0.193  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.670   2.964  -0.284  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.545   4.062   0.327  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.762   3.518   1.054  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.378   2.596   2.240  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.546   1.620   2.494  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.254   3.477   3.512  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.992   1.886   1.990  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.757   0.662   2.892  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.332   0.111   2.776  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.103  -0.257   1.327  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.667  -1.534   0.919  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.674  -0.495   1.294  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.209  -1.587   2.268  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.739  -1.494   2.436  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.027  -0.470   3.384  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.396  -1.161   1.157  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.824  -0.792   0.010  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.856  -0.670  -1.045  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.940   0.655  -1.509  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.074  -1.024  -0.403  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.823  -1.286   0.906  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.650  -1.604   1.742  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.312  -0.653  -0.157  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.891  -1.948  -0.895  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.788   4.313   0.137  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.704   4.686  -1.339  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.382   3.540  -0.166  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.239   0.428  -2.049  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.132  -0.033  -1.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.156   1.684  -1.621  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.429   1.799   0.850  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.625   1.162  -0.399  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.316   0.309  -1.164  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.915  -0.213   0.412  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.657   3.383  -0.350  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.984   2.798  -1.323  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.862   4.751  -0.465  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.942   4.659   1.023  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.396   2.989   0.334  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.375   4.358   1.407  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.404   1.046   3.416  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.491   2.165   2.602  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.675   0.909   1.674  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.476   4.239   3.397  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.008   2.879   4.395  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.195   3.998   3.726  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.229   2.615   2.310  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.919   0.936   3.941  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.482  -0.127   2.674  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.262  -0.765   3.431  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.358   0.861   3.187  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.121  -2.444   1.183  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.887  -1.576  -0.148  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.630  -1.629   1.427  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.091   0.444   1.695  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.751  -1.482   3.256  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.950  -2.585   1.899  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.110  -2.442   2.842  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.989  -0.496   3.545  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.676  -1.353  -1.882  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.503   0.622  -2.300  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.441  -2.061  -1.837  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.840  -1.968  -1.178  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.092  -2.848  -0.303  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   32    6    4   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7   19    8    6   40                                             
CONECT    8   10    9   16    7                                             
CONECT    9    8   41   42   43                                             
CONECT   10    8   11   44   45                                             
CONECT   11   10   12   46   47                                             
CONECT   12   13   11   48   49                                             
CONECT   13   16   12   14   15                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   53   54   55                                             
CONECT   16   13    8   17   56                                             
CONECT   17   18   16   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   21   18    7   20                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   32   22   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   25   24   67                                             
CONECT   24   23   68                                                       
CONECT   25   30   23   26                                                  
CONECT   26   27   32   25                                                  
CONECT   27   29   26   28   69                                             
CONECT   28   27   70                                                       
CONECT   29   30   27                                                       
CONECT   30   25   29   31                                                  
CONECT   31   30                                                            
CONECT   32    5   21   26   33                                             
CONECT   33   32   71   72   73                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   12                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
   -3.4555    3.8984   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726    2.7740   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    2.7828   -2.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    1.7645   -0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951    0.5783   -1.0173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3670    0.7958   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1888    0.9946    0.4159 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    1.5979    0.4863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6756    0.6619   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695    2.9644   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    4.0621    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.5179    1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781    2.5958    2.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5456    1.6196    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    3.4766    3.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8856    1.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7566    0.6619    2.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3317    0.1114    2.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1027   -0.2572    1.3272 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6742   -0.4954    1.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8238   -0.7920    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9404    0.6547   -1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735   -1.0243   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -1.2858    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6498   -1.6038    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.6533   -0.1569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8907   -1.9483   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    4.3129    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    4.6860   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    3.5400   -0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386    0.4279   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0328   -1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.6844   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.7986    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.1622   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.3086   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -0.2130    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6570    3.3833   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843    2.7984   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    4.7514   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425    4.6588    1.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.9889    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    4.3580    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042    1.0457    3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4912    2.1646    2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6748    0.9089    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    4.2389    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.8793    4.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948    3.9980    3.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.6145    2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187    0.9361    3.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -0.1272    2.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -0.7649    3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    0.8608    3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -2.4443    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871   -1.5757   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.6293    1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4443    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510   -1.4819    3.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -2.5849    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -2.4415    2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.4962    3.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759   -1.3527   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5034    0.6224   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -2.0613   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -1.9677   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -2.8476   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 25 30  1  0
 30 29  1  0
 29 27  1  0
 27 26  1  0
 32  5  1  0
  8 10  1  0
  5  6  1  0
 10 11  1  0
 32 21  1  0
 16 13  1  0
 13 12  1  0
 17 18  1  0
 13 14  1  1
 18 19  1  0
  8  9  1  6
  7 19  1  0
 19 20  1  6
 27 28  1  0
 32 26  1  0
 11 12  1  0
 21 22  1  0
 13 15  1  0
 22 23  1  0
  5  4  1  0
 23 25  1  0
 32 33  1  6
 26 25  2  0
 30 31  2  0
  8 16  1  0
 23 24  1  0
  8  7  1  0
  4  2  1  0
 16 17  1  0
  2  1  1  0
  7  6  1  0
  2  3  2  0
 16 56  1  1
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
  7 40  1  1
  5 37  1  6
  6 38  1  0
  6 39  1  0
 21 64  1  1
 22 65  1  0
 22 66  1  0
 23 67  1  1
 27 69  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
 20 61  1  0
 20 62  1  0
 20 63  1  0
 28 70  1  0
 12 48  1  0
 12 49  1  0
 15 53  1  0
 15 54  1  0
 15 55  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 24 68  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

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

Chemical Formula

C₂₇H₄₀O₆

Average Mass

460.6110 Da

Monoisotopic Mass

460.28249 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])OC(=O)C2=C1[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]2([H])O[H]

InChI Identifier

InChI=1S/C27H40O6/c1-14(28)32-19-13-17-25(4)10-7-9-24(2,3)16(25)8-11-26(17,5)18-12-15(29)20-21(27(18,19)6)23(31)33-22(20)30/h15-19,23,29,31H,7-13H2,1-6H3/t15-,16+,17-,18+,19+,23-,25+,26-,27-/m1/s1

InChI Key

RGURHVHMFJDSOE-WECKTULJSA-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, 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
Hyrtios erectus	JEOL database	Qiu, Y., et al, J. Nat. Prod. 67, 921 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Steroid lactone
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
16-oxasteroid
Steroid
2-furanone
Dicarboxylic acid or derivatives
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.7	ALOGPS
logP	3.7	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.47	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	122.44 m³·mol⁻¹	ChemAxon
Polarizability	50.71 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10190631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21578971

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qiu, Y., et al. (2004). Qiu, Y., et al, J. Nat. Prod. 67, 921 (2004). J. Nat. Prod..

Showing NP-Card for 12alpha-O-acetylhyrtiolide (NP0026021)

MOL for NP0026021 (12alpha-O-acetylhyrtiolide)

3D MOL for NP0026021 (12alpha-O-acetylhyrtiolide)

3D SDF for NP0026021 (12alpha-O-acetylhyrtiolide)

3D-SDF for NP0026021 (12alpha-O-acetylhyrtiolide)

PDB for NP0026021 (12alpha-O-acetylhyrtiolide)

3D PDB for NP0026021 (12alpha-O-acetylhyrtiolide)

SMILES for NP0026021 (12alpha-O-acetylhyrtiolide)

INCHI for NP0026021 (12alpha-O-acetylhyrtiolide)

Structure for NP0026021 (12alpha-O-acetylhyrtiolide)

3D Structure for NP0026021 (12alpha-O-acetylhyrtiolide)