NP-MRD: Showing NP-Card for 4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0191664)

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Record Information

Version

2.0

Created at

2022-09-04 08:41:59 UTC

Updated at

2022-09-04 08:41:59 UTC

NP-MRD ID

NP0191664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one

Description

4-{5-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 4-{5-[(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520412D          

 48 54  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    4.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    5.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    6.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    6.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    7.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145    5.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  9 15  1  0  0  0  0
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 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 11 33  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
    5.1105    0.1636    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6018    0.5247    1.0840 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2453    0.3360    0.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649    0.5680   -0.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7507    1.6893   -0.6551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0540    1.7411   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8027   -1.9047    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4419   -2.4286    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7560   -3.8314    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3677   -4.5687    2.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580   -4.0908    0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6624   -2.9779   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5652    0.4209    1.5886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5545    0.1683    2.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.6786    2.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    0.7868    0.9738 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9753    0.9630    1.0032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5021    2.0874    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    2.3297    1.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8738   -2.5014    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 47  1  0
 47 48  1  0
 38  2  1  0
 47 40  1  0
 33  6  1  0
 11  9  1  0
 27 15  1  0
 23 18  1  0
 27 29  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
  4 53  1  6
  6 54  1  6
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 32 84  1  1
 31 82  1  0
 31 83  1  0
 30 80  1  0
 30 81  1  0
 29 79  1  1
 11 62  1  6
 12 63  1  1
 13 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 24 74  1  6
 25 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 36 89  1  1
 37 90  1  0
 38 91  1  6
 40 92  1  6
 42 93  1  0
 42 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  1
 48100  1  0
M  END


  Mrv1533004191520412D          

 48 54  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1996    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    4.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    5.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    6.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    6.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    7.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    5.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8145    5.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 11 33  1  0  0  0  0
  6 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CCC3(C)C(CCC4C3C(O)CC3(C)C(C(O)CC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1OC1OCC(O)(CO)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O14/c1-15-27(48-30-28(41)33(42,13-35)14-45-30)25(39)26(40)29(46-15)47-18-6-7-31(2)17(9-18)4-5-19-24(31)20(36)10-32(3)23(16-8-22(38)44-12-16)21(37)11-34(19,32)43/h8,15,17-21,23-30,35-37,39-43H,4-7,9-14H2,1-3H3

> <INCHI_KEY>
TVRDYHSDMKKOLA-UHFFFAOYSA-N

> <FORMULA>
C34H52O14

> <MOLECULAR_WEIGHT>
684.776

> <EXACT_MASS>
684.335706354

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.17016328426571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{5-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.623393752

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.721521284617754

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.829834646440912

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9014887545301296

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
164.32180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.122   8.172   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.542   9.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.719  10.591   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.609  11.658   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.664  11.807   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.084  13.233   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.027   9.778   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.454  10.358   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   25                                             
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   14   19   26                                             
CONECT   26   25                                                            
CONECT   27   21   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27                                                       
CONECT   33   11    6                                                       
CONECT   34    4   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    2   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   47                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   43   40   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₄

Average Mass

684.7760 Da

Monoisotopic Mass

684.33571 Da

IUPAC Name

4-{5-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{5-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-11,13,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CCC3(C)C(CCC4C3C(O)CC3(C)C(C(O)CC43O)C3=CC(=O)OC3)C2)C(O)C(O)C1OC1OCC(O)(CO)C1O

InChI Identifier

InChI=1S/C34H52O14/c1-15-27(48-30-28(41)33(42,13-35)14-45-30)25(39)26(40)29(46-15)47-18-6-7-31(2)17(9-18)4-5-19-24(31)20(36)10-32(3)23(16-8-22(38)44-12-16)21(37)11-34(19,32)43/h8,15,17-21,23-30,35-37,39-43H,4-7,9-14H2,1-3H3

InChI Key

TVRDYHSDMKKOLA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
14-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxide
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-1.6	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.32 m³·mol⁻¹	ChemAxon
Polarizability	72.17 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0191664)

MOL for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D MOL for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D SDF for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D-SDF for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

PDB for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D PDB for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

SMILES for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

INCHI for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

Structure for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D Structure for NP0191664 (4-{7-[(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-2,3a,10-trihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)