NP-MRD: Showing NP-Card for 16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+ (NP0025300)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:27:33 UTC

Updated at

2021-06-29 23:50:10 UTC

NP-MRD ID

NP0025300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+

Provided By

JEOL Database JEOL Logo

Description

16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+ is found in Withania somnifera. 16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+ was first documented in 2008 (Misra, L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119273D          

 75 80  0  0  0  0            999 V2000
   -4.6462    0.9673   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.5634   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.4970   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.9167   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.3994   -0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9453    0.6701    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -0.6750    0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5720    1.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.0264    2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2578   -0.9185    2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1633    0.0689    0.9162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0890   -0.2859   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -1.4687   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9735   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.6704   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.3335   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.8883   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2766    4.2481   -2.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    4.8012   -2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    5.8194   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    4.3991   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.8477   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    3.4474   -4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2673   -5.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.7785   -4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.8917    4.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3049   -3.3592    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.3873    5.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.7246    4.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.8184    6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.4134    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.6172    6.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -1.7780    4.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -0.4067    5.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.1434    3.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9917    3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.9661    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6078    1.4872   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.0890   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.0854   -3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.4842   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.5436    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.2221    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.2321   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5193    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.0063    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.8964    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5594    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.0676    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1312    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.4060   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.3352   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.6157   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.2058   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.9933   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.5587   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.8518   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    4.1756   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    4.9731   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.3327   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    6.5693   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    6.3646   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.9897   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    5.5469   -5.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    5.3338   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4121    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.8663    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.9623    4.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6286    7.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.7324    8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.6861    5.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.3261    6.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0127    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.8528    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.5842    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0  0  0  0
  9 26  1  0  0  0  0
 32 33  1  0  0  0  0
 26 27  1  6  0  0  0
 12 13  1  6  0  0  0
  9  8  1  0  0  0  0
 33 34  1  1  0  0  0
 26 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 14 15  2  0  0  0  0
 28 30  1  0  0  0  0
 15 17  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 25  1  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 30 31  2  0  0  0  0
 17 18  1  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 12  7  1  0  0  0  0
 23 24  2  0  0  0  0
 35 37  1  0  0  0  0
 21 22  1  0  0  0  0
 37  8  1  0  0  0  0
 19 20  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  2  0  0  0  0
 30 69  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 35 74  1  6  0  0  0
 37 75  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  9 46  1  1  0  0  0
  8 45  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 31 70  1  0  0  0  0
  7 44  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 41  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 34 73  1  0  0  0  0
 17 57  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.6462    0.9673   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.5634   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.4970   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.9167   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.3994   -0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9453    0.6701    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.6750    0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5720    1.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.0264    2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2578   -0.9185    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0689    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.2859   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -1.4687   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9735   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.6704   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.3335   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.8883   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2766    4.2481   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    4.8012   -2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    5.8194   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    4.3991   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.8477   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    3.4474   -4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2673   -5.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.7785   -4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.8917    4.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3049   -3.3592    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.3873    5.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.7246    4.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.8184    6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.4134    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.6172    6.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.7780    4.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -0.4067    5.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.1434    3.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9917    3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.9661    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6078    1.4872   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.0890   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.0854   -3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.4842   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.5436    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.2221    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.2321   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5193    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.0063    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.8964    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5594    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.0676    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1312    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.4060   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.3352   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.6157   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.2058   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.9933   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.5587   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.8518   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    4.1756   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    4.9731   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.3327   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    6.5693   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    6.3646   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.9897   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    5.5469   -5.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    5.3338   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4121    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.8663    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.9623    4.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6286    7.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.7324    8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.6861    5.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.3261    6.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0127    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.8528    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.5842    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0
  9 26  1  0
 32 33  1  0
 26 27  1  6
 12 13  1  6
  9  8  1  0
 33 34  1  1
 26 33  1  0
 28 29  2  0
 28 26  1  0
 35 36  1  0
 37 36  1  0
 14 15  2  0
 28 30  1  0
 15 17  1  0
  9 10  1  0
 15 16  1  0
 17 25  1  0
  8  7  1  0
 12 11  1  0
 11 10  1  0
 33 35  1  0
 30 31  2  0
 17 18  1  0
 25 23  1  0
 23 21  1  0
 21 19  2  0
 19 18  1  0
 12  7  1  0
 23 24  2  0
 35 37  1  0
 21 22  1  0
 37  8  1  0
 19 20  1  0
 31 32  1  0
  5  4  1  0
  7  6  1  0
  4  2  1  0
  6  5  1  0
  2  1  1  0
 14 12  1  0
  2  3  2  0
 30 69  1  0
 32 71  1  0
 32 72  1  0
 35 74  1  6
 37 75  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  1
  8 45  1  6
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 31 70  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
  5 41  1  1
 13 51  1  0
 13 52  1  0
 13 53  1  0
 34 73  1  0
 17 57  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 18 58  1  0
 18 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END


  Mrv1652306192119273D          

 75 80  0  0  0  0            999 V2000
   -4.6462    0.9673   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.5634   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.4970   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.9167   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.3994   -0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9453    0.6701    0.7731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2586   -0.6750    0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5720    1.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.0264    2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2578   -0.9185    2.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1633    0.0689    0.9162 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0890   -0.2859   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -1.4687   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9735   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.6704   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.3335   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.8883   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2766    4.2481   -2.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5385    4.8012   -2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    5.8194   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    4.3991   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.8477   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    3.4474   -4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2673   -5.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.7785   -4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.8917    4.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3049   -3.3592    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.3873    5.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.7246    4.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.8184    6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.4134    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.6172    6.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5054   -1.7780    4.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -0.4067    5.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.1434    3.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9917    3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.9661    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6078    1.4872   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.0890   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.0854   -3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.4842   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.5436    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.2221    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.2321   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5193    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.0063    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.8964    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5594    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.0676    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1312    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.4060   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.3352   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.6157   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.2058   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.9933   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.5587   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.8518   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    4.1756   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    4.9731   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.3327   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    6.5693   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    6.3646   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.9897   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    5.5469   -5.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    5.3338   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4121    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.8663    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.9623    4.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6286    7.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.7324    8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.6861    5.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.3261    6.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0127    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.8528    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.5842    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0  0  0  0
  9 26  1  0  0  0  0
 32 33  1  0  0  0  0
 26 27  1  6  0  0  0
 12 13  1  6  0  0  0
  9  8  1  0  0  0  0
 33 34  1  1  0  0  0
 26 33  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 14 15  2  0  0  0  0
 28 30  1  0  0  0  0
 15 17  1  0  0  0  0
  9 10  1  0  0  0  0
 15 16  1  0  0  0  0
 17 25  1  0  0  0  0
  8  7  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 30 31  2  0  0  0  0
 17 18  1  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 12  7  1  0  0  0  0
 23 24  2  0  0  0  0
 35 37  1  0  0  0  0
 21 22  1  0  0  0  0
 37  8  1  0  0  0  0
 19 20  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
 14 12  1  0  0  0  0
  2  3  2  0  0  0  0
 30 69  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 35 74  1  6  0  0  0
 37 75  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
  9 46  1  1  0  0  0
  8 45  1  6  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 31 70  1  0  0  0  0
  7 44  1  6  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 41  1  1  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 34 73  1  0  0  0  0
 17 57  1  6  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])C([H])=C([H])C(=O)[C@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]3(\C(=C(/C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@]1([H])[C@]1([H])O[C@]21[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O7/c1-14-12-20(36-27(33)15(14)2)16(3)24-21(35-17(4)31)13-19-23-18(9-11-28(19,24)5)29(6)22(32)8-7-10-30(29,34)26-25(23)37-26/h7-8,18-21,23,25-26,34H,9-13H2,1-6H3/b24-16+/t18-,19+,20+,21-,23+,25-,26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
LNGNKHSYFSLHKD-YOKJRKLESA-N

> <FORMULA>
C30H38O7

> <MOLECULAR_WEIGHT>
510.627

> <EXACT_MASS>
510.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.586419411929604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,10R,11S,14S,15Z,16S,18R)-15-{1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethylidene}-5-hydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.623822308333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.69954146157491

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.097604652973356

> <JCHEM_PKA_STRONGEST_BASIC>
-3.619906922185935

> <JCHEM_POLAR_SURFACE_AREA>
102.43000000000002

> <JCHEM_REFRACTIVITY>
136.67039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,10R,11S,14S,15Z,16S,18R)-15-{1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene}-5-hydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
   -4.6462    0.9673   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.5634   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.4970   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.9167   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.3994   -0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9453    0.6701    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.6750    0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5720    1.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.0264    2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2578   -0.9185    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0689    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.2859   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -1.4687   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9735   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.6704   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.3335   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.8883   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2766    4.2481   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    4.8012   -2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    5.8194   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    4.3991   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.8477   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    3.4474   -4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2673   -5.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.7785   -4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.8917    4.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3049   -3.3592    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.3873    5.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.7246    4.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.8184    6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.4134    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.6172    6.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.7780    4.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -0.4067    5.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.1434    3.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9917    3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.9661    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6078    1.4872   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.0890   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.0854   -3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.4842   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.5436    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.2221    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.2321   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5193    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.0063    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.8964    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5594    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.0676    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1312    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.4060   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.3352   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.6157   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.2058   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.9933   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.5587   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.8518   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    4.1756   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    4.9731   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.3327   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    6.5693   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    6.3646   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.9897   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    5.5469   -5.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    5.3338   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4121    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.8663    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.9623    4.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6286    7.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.7324    8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.6861    5.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.3261    6.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0127    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.8528    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.5842    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0
  9 26  1  0
 32 33  1  0
 26 27  1  6
 12 13  1  6
  9  8  1  0
 33 34  1  1
 26 33  1  0
 28 29  2  0
 28 26  1  0
 35 36  1  0
 37 36  1  0
 14 15  2  0
 28 30  1  0
 15 17  1  0
  9 10  1  0
 15 16  1  0
 17 25  1  0
  8  7  1  0
 12 11  1  0
 11 10  1  0
 33 35  1  0
 30 31  2  0
 17 18  1  0
 25 23  1  0
 23 21  1  0
 21 19  2  0
 19 18  1  0
 12  7  1  0
 23 24  2  0
 35 37  1  0
 21 22  1  0
 37  8  1  0
 19 20  1  0
 31 32  1  0
  5  4  1  0
  7  6  1  0
  4  2  1  0
  6  5  1  0
  2  1  1  0
 14 12  1  0
  2  3  2  0
 30 69  1  0
 32 71  1  0
 32 72  1  0
 35 74  1  6
 37 75  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  1
  8 45  1  6
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 31 70  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
  5 41  1  1
 13 51  1  0
 13 52  1  0
 13 53  1  0
 34 73  1  0
 17 57  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 18 58  1  0
 18 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
  1 38  1  0
  1 39  1  0
  1 40  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      -4.646   0.967  -2.690  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.799   1.563  -1.609  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.141   2.497  -0.897  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.606   0.917  -1.545  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.700   1.399  -0.543  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.945   0.670   0.773  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.259  -0.675   0.543  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.111  -1.572   1.790  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.090  -1.026   2.828  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.258  -0.919   2.083  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.163   0.069   0.916  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.089  -0.286  -0.140  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.531  -1.469  -1.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.293   0.974  -0.958  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.450   1.670  -1.863  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.875   1.333  -2.226  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.121   2.888  -2.615  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.277   4.248  -2.037  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.539   4.801  -2.636  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.235   5.819  -1.776  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.943   4.399  -3.857  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.195   4.848  -4.559  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.119   3.447  -4.655  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.343   3.267  -5.848  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.127   2.779  -4.029  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.090  -1.892   4.150  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.305  -3.359   3.849  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.905  -1.387   5.221  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.910  -0.725   4.975  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.704  -1.818   6.636  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.432  -2.413   7.022  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.609  -2.617   6.110  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.505  -1.778   4.816  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.732  -0.407   5.214  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.609  -2.143   3.847  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.127  -0.992   3.137  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.441  -1.966   2.361  0.00  0.00           C+0
HETATM   38  H   UNK     0      -5.608   1.487  -2.726  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.830  -0.089  -2.478  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.150   1.085  -3.657  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.774   2.484  -0.403  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.013   0.544   0.976  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.496   1.222   1.605  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.878  -1.232  -0.178  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.696  -2.519   1.417  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.374  -0.006   3.117  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.581  -1.896   1.710  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.054  -0.559   2.736  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.969   1.068   1.331  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.154   0.131   0.454  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.563  -2.406  -0.460  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.529  -1.335  -1.449  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.162  -1.616  -1.862  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.522   2.206  -2.100  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.937   0.993  -3.264  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.321   0.559  -1.608  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.213   2.852  -2.556  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.362   4.176  -0.946  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.523   4.973  -2.241  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.677   5.333  -0.900  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.517   6.569  -1.427  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.025   6.365  -2.297  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.720   3.990  -4.992  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.949   5.547  -5.364  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.911   5.334  -3.892  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.280  -3.412   3.353  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.426  -3.866   3.212  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.403  -3.962   4.757  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.524  -1.629   7.317  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.541  -2.732   8.055  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.702  -3.686   5.885  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.515  -2.326   6.659  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.261   0.013   4.507  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.335  -2.853   4.220  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.029  -2.584   1.693  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   14    4    6   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    8   12    6   44                                             
CONECT    8    9    7   37   45                                             
CONECT    9   26    8   10   46                                             
CONECT   10    9   11   47   48                                             
CONECT   11   12   10   49   50                                             
CONECT   12   13   11    7   14                                             
CONECT   13   12   51   52   53                                             
CONECT   14    5   15   12                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15   25   18   57                                             
CONECT   18   17   19   58   59                                             
CONECT   19   21   18   20                                                  
CONECT   20   19   60   61   62                                             
CONECT   21   23   19   22                                                  
CONECT   22   21   63   64   65                                             
CONECT   23   25   21   24                                                  
CONECT   24   23                                                            
CONECT   25   17   23                                                       
CONECT   26    9   27   33   28                                             
CONECT   27   26   66   67   68                                             
CONECT   28   29   26   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   69                                                  
CONECT   31   30   32   70                                                  
CONECT   32   33   31   71   72                                             
CONECT   33   32   34   26   35                                             
CONECT   34   33   73                                                       
CONECT   35   36   33   37   74                                             
CONECT   36   35   37                                                       
CONECT   37   36   35    8   75                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
   -4.6462    0.9673   -2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7992    1.5634   -1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    2.4970   -0.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057    0.9167   -1.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    1.3994   -0.5428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9453    0.6701    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586   -0.6750    0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1105   -1.5720    1.7898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0903   -1.0264    2.8279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2578   -0.9185    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633    0.0689    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -0.2859   -0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5314   -1.4687   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    0.9735   -0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498    1.6704   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    1.3335   -2.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    2.8883   -2.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2766    4.2481   -2.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385    4.8012   -2.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    5.8194   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    4.3991   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945    4.8477   -4.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    3.4474   -4.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    3.2673   -5.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1265    2.7785   -4.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -1.8917    4.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3049   -3.3592    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.3873    5.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -0.7246    4.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035   -1.8184    6.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4321   -2.4134    7.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -2.6172    6.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.7780    4.8165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7321   -0.4067    5.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -2.1434    3.8474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1273   -0.9917    3.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.9661    2.3608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6078    1.4872   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295   -0.0890   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497    1.0854   -3.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.4842   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.5436    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.2221    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -1.2321   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964   -2.5193    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.0063    3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.8964    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5594    2.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    1.0676    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542    0.1312    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -2.4060   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290   -1.3352   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -1.6157   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.2058   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.9933   -3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212    0.5587   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2127    2.8518   -2.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615    4.1756   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227    4.9731   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    5.3327   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    6.5693   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    6.3646   -2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.9897   -4.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    5.5469   -5.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    5.3338   -3.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802   -3.4121    3.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -3.8663    3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.9623    4.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.6286    7.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -2.7324    8.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021   -3.6861    5.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145   -2.3261    6.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2608    0.0127    4.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353   -2.8528    4.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286   -2.5842    1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  5  1  0
  9 26  1  0
 32 33  1  0
 26 27  1  6
 12 13  1  6
  9  8  1  0
 33 34  1  1
 26 33  1  0
 28 29  2  0
 28 26  1  0
 35 36  1  0
 37 36  1  0
 14 15  2  0
 28 30  1  0
 15 17  1  0
  9 10  1  0
 15 16  1  0
 17 25  1  0
  8  7  1  0
 12 11  1  0
 11 10  1  0
 33 35  1  0
 30 31  2  0
 17 18  1  0
 25 23  1  0
 23 21  1  0
 21 19  2  0
 19 18  1  0
 12  7  1  0
 23 24  2  0
 35 37  1  0
 21 22  1  0
 37  8  1  0
 19 20  1  0
 31 32  1  0
  5  4  1  0
  7  6  1  0
  4  2  1  0
  6  5  1  0
  2  1  1  0
 14 12  1  0
  2  3  2  0
 30 69  1  0
 32 71  1  0
 32 72  1  0
 35 74  1  6
 37 75  1  6
 27 66  1  0
 27 67  1  0
 27 68  1  0
  9 46  1  1
  8 45  1  6
 11 49  1  0
 11 50  1  0
 10 47  1  0
 10 48  1  0
 31 70  1  0
  7 44  1  6
  6 42  1  0
  6 43  1  0
  5 41  1  1
 13 51  1  0
 13 52  1  0
 13 53  1  0
 34 73  1  0
 17 57  1  6
 16 54  1  0
 16 55  1  0
 16 56  1  0
 18 58  1  0
 18 59  1  0
 22 63  1  0
 22 64  1  0
 22 65  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₇

Average Mass

510.6270 Da

Monoisotopic Mass

510.26175 Da

IUPAC Name

(1S,2S,4S,5R,10R,11S,14S,15Z,16S,18R)-15-{1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethylidene}-5-hydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

Traditional Name

(1S,2S,4S,5R,10R,11S,14S,15Z,16S,18R)-15-{1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene}-5-hydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])C([H])=C([H])C(=O)[C@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]3(\C(=C(/C([H])([H])[H])[C@]4([H])OC(=O)C(=C(C([H])([H])[H])C4([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@]1([H])[C@]1([H])O[C@]21[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O7/c1-14-12-20(36-27(33)15(14)2)16(3)24-21(35-17(4)31)13-19-23-18(9-11-28(19,24)5)29(6)22(32)8-7-10-30(29,34)26-25(23)37-26/h7-8,18-21,23,25-26,34H,9-13H2,1-6H3/b24-16+/t18-,19+,20+,21-,23+,25-,26-,28-,29-,30-/m0/s1

InChI Key

LNGNKHSYFSLHKD-YOKJRKLESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Withania somnifera	JEOL database	Misra, L., et al, Phytochem. 69, 1000(2008)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.06	ALOGPS
logP	3.62	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	136.67 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Misra, L., et al. (2008). Misra, L., et al, Phytochem. 69, 1000(2008). Phytochem..

Showing NP-Card for 16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+ (NP0025300)

MOL for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

3D MOL for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

3D SDF for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

3D-SDF for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

PDB for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

3D PDB for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

SMILES for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

INCHI for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

Structure for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)

3D Structure for NP0025300 (16beta-acetoxy-6alpha,7alpha-epoxy-5alpha-hydroxy-1-oxowitha-2,17(20),24-+)