NP-MRD: Showing NP-Card for 14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one (NP0025712)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:45:56 UTC

Updated at

2021-06-29 23:50:49 UTC

NP-MRD ID

NP0025712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one

Provided By

JEOL Database JEOL Logo

Description

14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one is found in Farfarae Flos and Tussilago farfara. 14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one was first documented in 2001 (Yaoita, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119453D          

 56 57  0  0  0  0            999 V2000
   -0.0340   -1.4769    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1834    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0780    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3451    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.5814    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.7102    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0274    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6833   -0.1781   -1.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7899   -0.9383   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.1554   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8595    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7598   -0.0137   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    0.8122   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.8293   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.5297   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.2210    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0898   -2.2900   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5440   -2.0952   -0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6025   -2.1244    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.0977   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.5470    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -4.6267    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -3.3099    1.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4817   -2.0358    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4384   -2.3776    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.8202    4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.7148    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9165    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7136    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7792   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.3816   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -1.9144   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.1117   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.6901   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.9940   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    1.8049   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.6954    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2880    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4194   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1208   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    2.2809   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3450   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.6428   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    2.3270    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8420    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.9912   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.8413    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4392   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.1443   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.3488    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.9668   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.0972    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.9704   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -3.1673    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -4.1402    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.3366    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 16 47  1  1  0  0  0
 12 16  1  0  0  0  0
 24 56  1  6  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 21  1  0  0  0  0
 18 49  1  6  0  0  0
 21 23  1  0  0  0  0
 18 20  1  0  0  0  0
 23 24  1  0  0  0  0
 13 14  1  0  0  0  0
 24  2  1  0  0  0  0
 13 15  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 24 16  1  0  0  0  0
  5  7  1  0  0  0  0
  2  1  2  3  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  3 11  1  0  0  0  0
  8 10  1  0  0  0  0
  3 27  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  6  0  0  0
 17 48  1  6  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 13 40  1  6  0  0  0
 20 53  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.0340   -1.4769    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1834    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0780    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3451    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.5814    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.7102    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0274    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.1781   -1.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7899   -0.9383   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.1554   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8595    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.0137   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    0.8122   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.8293   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.5297   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.2210    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0898   -2.2900   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5440   -2.0952   -0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6025   -2.1244    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.0977   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.5470    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -4.6267    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -3.3099    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -2.0358    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4384   -2.3776    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.8202    4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.7148    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9165    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7136    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7792   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.3816   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -1.9144   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.1117   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.6901   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.9940   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    1.8049   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.6954    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2880    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4194   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1208   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    2.2809   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3450   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.6428   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    2.3270    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8420    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.9912   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.8413    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4392   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.1443   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.3488    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.9668   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.0972    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.9704   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -3.1673    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -4.1402    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.3366    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
 16 47  1  1
 12 16  1  0
 24 56  1  6
 16 17  1  0
  3  4  1  0
 17 21  1  0
 18 49  1  6
 21 23  1  0
 18 20  1  0
 23 24  1  0
 13 14  1  0
 24  2  1  0
 13 15  1  0
 21 22  2  0
  4  5  1  0
 24 16  1  0
  5  7  1  0
  2  1  2  3
  5  6  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
  3 11  1  0
  8 10  1  0
  3 27  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  6
 17 48  1  6
 23 54  1  0
 23 55  1  0
  1 25  1  0
  1 26  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 13 40  1  6
 20 53  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END


  Mrv1652306192119453D          

 56 57  0  0  0  0            999 V2000
   -0.0340   -1.4769    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1834    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0780    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3451    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.5814    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.7102    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0274    0.3573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6833   -0.1781   -1.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7899   -0.9383   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.1554   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8595    1.0798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7598   -0.0137   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    0.8122   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.8293   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.5297   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.2210    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0898   -2.2900   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5440   -2.0952   -0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6025   -2.1244    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.0977   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.5470    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -4.6267    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -3.3099    1.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4817   -2.0358    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4384   -2.3776    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.8202    4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.7148    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9165    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7136    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7792   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.3816   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -1.9144   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.1117   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.6901   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.9940   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    1.8049   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.6954    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2880    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4194   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1208   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    2.2809   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3450   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.6428   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    2.3270    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8420    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.9912   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.8413    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4392   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.1443   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.3488    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.9668   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.0972    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.9704   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -3.1673    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -4.1402    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.3366    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 16 47  1  1  0  0  0
 12 16  1  0  0  0  0
 24 56  1  6  0  0  0
 16 17  1  0  0  0  0
  3  4  1  0  0  0  0
 17 21  1  0  0  0  0
 18 49  1  6  0  0  0
 21 23  1  0  0  0  0
 18 20  1  0  0  0  0
 23 24  1  0  0  0  0
 13 14  1  0  0  0  0
 24  2  1  0  0  0  0
 13 15  1  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 24 16  1  0  0  0  0
  5  7  1  0  0  0  0
  2  1  2  3  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  1  0  0  0  0
  3 11  1  0  0  0  0
  8 10  1  0  0  0  0
  3 27  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  6  0  0  0
 17 48  1  6  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 13 40  1  6  0  0  0
 20 53  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  1  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025712

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3/t13-,14+,15+,17-,19+,20+/m1/s1

> <INCHI_KEY>
RJNJFKDVPIFVPQ-WCJJETLUSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21883398660668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.322283460666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.726111155628878

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089769393572663

> <JCHEM_PKA_STRONGEST_BASIC>
-2.759105149407482

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
93.3792

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
   -0.0340   -1.4769    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1834    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0780    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3451    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.5814    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.7102    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0274    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.1781   -1.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7899   -0.9383   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.1554   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8595    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.0137   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    0.8122   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.8293   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.5297   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.2210    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0898   -2.2900   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5440   -2.0952   -0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6025   -2.1244    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.0977   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.5470    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -4.6267    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -3.3099    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -2.0358    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4384   -2.3776    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.8202    4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.7148    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9165    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7136    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7792   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.3816   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -1.9144   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.1117   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.6901   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.9940   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    1.8049   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.6954    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2880    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4194   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1208   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    2.2809   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3450   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.6428   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    2.3270    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8420    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.9912   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.8413    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4392   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.1443   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.3488    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.9668   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.0972    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.9704   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -3.1673    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -4.1402    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.3366    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
 16 47  1  1
 12 16  1  0
 24 56  1  6
 16 17  1  0
  3  4  1  0
 17 21  1  0
 18 49  1  6
 21 23  1  0
 18 20  1  0
 23 24  1  0
 13 14  1  0
 24  2  1  0
 13 15  1  0
 21 22  2  0
  4  5  1  0
 24 16  1  0
  5  7  1  0
  2  1  2  3
  5  6  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
  3 11  1  0
  8 10  1  0
  3 27  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  6
 17 48  1  6
 23 54  1  0
 23 55  1  0
  1 25  1  0
  1 26  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 13 40  1  6
 20 53  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 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      -0.034  -1.477   3.837  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.095  -1.183   2.528  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.774   0.078   2.021  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.945  -0.345   1.300  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.932   0.581   1.177  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.911   1.710   1.647  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.071   0.027   0.357  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.683  -0.178  -1.113  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.790  -0.938  -1.845  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.414   1.155  -1.814  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.164   0.860   1.080  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.760  -0.014  -0.062  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.615   0.812  -1.062  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.766   1.829  -1.837  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.805   1.530  -0.421  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.498  -1.221   0.584  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.090  -2.290  -0.362  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.544  -2.095  -0.818  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.603  -2.124   0.282  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.871  -3.098  -1.785  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.976  -3.547   0.490  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.466  -4.627   0.176  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.240  -3.310   1.779  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.482  -2.036   1.424  0.00  0.00           C+0
HETATM   25  H   UNK     0       0.438  -2.378   4.215  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.475  -0.820   4.583  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.063   0.715   2.867  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.384  -0.917   0.820  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.922   0.714   0.444  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.767  -0.779  -1.168  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.733  -0.382  -1.829  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.964  -1.914  -1.380  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.517  -1.112  -2.891  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.583   1.690  -1.342  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.147   0.994  -2.864  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.295   1.805  -1.785  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.393   1.695   0.644  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.976   1.288   1.679  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.082  -0.419  -0.642  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.000   0.121  -1.818  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.354   2.281  -2.643  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.103   1.345  -2.294  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.411   2.643  -1.197  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.482   2.327   0.255  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.440   0.842   0.143  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.431   1.991  -1.194  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.281  -0.841   1.254  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.431  -2.439  -1.227  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.642  -1.144  -1.344  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.438  -1.349   1.034  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.595  -1.967  -0.155  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.645  -3.097   0.782  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.723  -3.970  -1.363  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.973  -3.167   2.579  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.567  -4.140   2.007  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.356  -2.337   0.774  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3   24    1                                                  
CONECT    3    2    4   11   27                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28   29                                             
CONECT    8    7    9   10   30                                             
CONECT    9    8   31   32   33                                             
CONECT   10    8   34   35   36                                             
CONECT   11   12    3   37   38                                             
CONECT   12   13   11   16   39                                             
CONECT   13   12   14   15   40                                             
CONECT   14   13   41   42   43                                             
CONECT   15   13   44   45   46                                             
CONECT   16   47   12   17   24                                             
CONECT   17   16   21   18   48                                             
CONECT   18   19   49   20   17                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   53                                                       
CONECT   21   17   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   54   55                                             
CONECT   24   56   23    2   16                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    7                                                            
CONECT   29    7                                                            
CONECT   30    8                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
   -0.0340   -1.4769    3.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -1.1834    2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0780    2.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9447   -0.3451    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.5814    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.7102    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    0.0274    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -0.1781   -1.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7899   -0.9383   -1.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139    1.1554   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.8595    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.0137   -0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6149    0.8122   -1.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7659    1.8293   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    1.5297   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -1.2210    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0898   -2.2900   -0.3621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5440   -2.0952   -0.8177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6025   -2.1244    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -3.0977   -1.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -3.5470    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -4.6267    0.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -3.3099    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -2.0358    1.4240 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4384   -2.3776    4.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.8202    4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    0.7148    2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841   -0.9165    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220    0.7136    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7670   -0.7792   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.3816   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9638   -1.9144   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5166   -1.1117   -2.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    1.6901   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    0.9940   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954    1.8049   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928    1.6954    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.2880    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -0.4194   -0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0004    0.1208   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543    2.2809   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030    1.3450   -2.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    2.6428   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824    2.3270    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    0.8420    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    1.9912   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -0.8413    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313   -2.4392   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.1443   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377   -1.3488    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954   -1.9668   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451   -3.0972    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -3.9704   -1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -3.1673    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673   -4.1402    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557   -2.3366    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  3  2  1  0
 12 13  1  0
 11 12  1  0
 16 47  1  1
 12 16  1  0
 24 56  1  6
 16 17  1  0
  3  4  1  0
 17 21  1  0
 18 49  1  6
 21 23  1  0
 18 20  1  0
 23 24  1  0
 13 14  1  0
 24  2  1  0
 13 15  1  0
 21 22  2  0
  4  5  1  0
 24 16  1  0
  5  7  1  0
  2  1  2  3
  5  6  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
  3 11  1  0
  8 10  1  0
  3 27  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  6
 17 48  1  6
 23 54  1  0
 23 55  1  0
  1 25  1  0
  1 26  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 13 40  1  6
 20 53  1  0
 14 41  1  0
 14 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  1
  9 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₄

Average Mass

336.4720 Da

Monoisotopic Mass

336.23006 Da

IUPAC Name

(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbutanoate

Traditional Name

(1S,3aR,5R,7S,7aS)-1-[(1R)-1-hydroxyethyl]-7-isopropyl-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H32O4/c1-10(2)7-18(23)24-17-9-14(11(3)4)20-15(12(17)5)8-16(22)19(20)13(6)21/h10-11,13-15,17,19-21H,5,7-9H2,1-4,6H3/t13-,14+,15+,17-,19+,20+/m1/s1

InChI Key

RJNJFKDVPIFVPQ-WCJJETLUSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Farfarae Flos	JEOL database	Yaoita, Y., et al, Chem. Pharm. Bull. 49, 645 (2001)
Tussilago farfara	LOTUS Database	35616633

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	2.5	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Yaoita, Y., et al. (2001). Yaoita, Y., et al, Chem. Pharm. Bull. 49, 645 (2001). Chem. Pharm. Bull..

Showing NP-Card for 14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one (NP0025712)

MOL for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

3D MOL for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

3D SDF for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

3D-SDF for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

PDB for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

3D PDB for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

SMILES for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

INCHI for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

Structure for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)

3D Structure for NP0025712 (14(R)-hydroxy-7beta-isovaleroyloxyoplop-8(10)-en-2-one)