NP-MRD: Showing NP-Card for 7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate (NP0227720)

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Record Information

Version

2.0

Created at

2022-09-06 07:08:41 UTC

Updated at

2022-09-06 07:08:41 UTC

NP-MRD ID

NP0227720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

5-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate 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. 5-({5-[(4-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520292D          

 58 65  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
    7.0117    2.1096    0.0000 C   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
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    7.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    7.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517    9.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3529    9.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702    9.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5472    8.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    8.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   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
    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
    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
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 C   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
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 O   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
    5.9193    1.1884    0.0000 C   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
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 15 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 37 46  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 52 57  1  0  0  0  0
 34 58  1  0  0  0  0
 29 58  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
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   -9.5053   -2.7338    1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6604   -1.7423    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6981   -0.4168    1.3773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3179   -0.1341    2.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    0.1136    0.7220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8449   -1.0529   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    0.2741    0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5095    0.6454    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    1.1094    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4423    0.8534    0.6465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6542   -0.4314    0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -0.6305   -0.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4271   -0.1496   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -1.0668   -0.7226 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2267   -1.5214    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.1347    0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1984   -1.9710   -0.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    0.3473   -0.1642 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0178    0.7039   -0.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177    1.6099    0.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9569    2.8101   -0.2854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7488    2.5958   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0970    1.9666   -1.0635 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5793    1.4844   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423    0.7751   -0.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0758    0.3915    0.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3760   -2.7133    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163   -1.9934    0.5866 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2598   -2.7930   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4898   -1.7002    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6634   -1.0340    1.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558   -0.7383   -0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5882    0.3501    0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6537   -0.1825    1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    0.6014   -1.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4578    1.3633   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2605   -0.6366   -1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    0.0005   -1.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8707    0.1861   -1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    1.1549   -0.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8376    2.5417   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    1.2096   -0.2819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5200    0.9574   -1.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.5553   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4070    1.1965    0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5337    2.4258    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7659    0.5475    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.8504   -1.2637   -2.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9136   -1.1614   -1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2982   -4.4381    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9662   -4.8404    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6594   -4.1844   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4579   -0.2200    2.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4138    0.7161    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9679   -1.0829    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739   -1.7877    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499   -0.7303    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.3877    2.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -0.2603    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    2.1850    2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    0.5976    2.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5964    1.6326    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -0.5329    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.2677    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -1.7252   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.9829   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5258   -3.3346    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561   -2.4042   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9181   -1.1732    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191520292D          

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M  END
> <DATABASE_ID>
NP0227720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O17/c1-19-33(57-36-32(47)34(27(45)16-52-36)58-37-35(48)40(49,17-42)18-53-37)26(44)13-30(54-19)56-23-7-9-38(3)22(12-23)5-6-25-24(38)8-10-39(4)31(21-11-29(46)51-15-21)28(55-20(2)43)14-41(25,39)50/h11,19,22-28,30-37,42,44-45,47-50H,5-10,12-18H2,1-4H3

> <INCHI_KEY>
JIZSFIZJTYDJGJ-UHFFFAOYSA-N

> <FORMULA>
C41H62O17

> <MOLECULAR_WEIGHT>
826.93

> <EXACT_MASS>
826.398700536

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
88.63719787535626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-0.11336618533333405

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.729285841108195

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819472014254477

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791313959555

> <JCHEM_POLAR_SURFACE_AREA>
249.58999999999995

> <JCHEM_REFRACTIVITY>
196.82090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

> <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  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.719  13.534   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.183  13.423   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.603  14.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.780  15.843   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.670  16.910   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.725  17.058   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.251  16.848   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.088  15.030   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.515  15.610   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.673   3.777   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.953   4.247   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.084  -2.878   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.564  -3.306   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       1.131  -3.824   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   24                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   20   17   25                                                  
CONECT   25   24                                                            
CONECT   26   15   10   27                                                  
CONECT   27   26                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   58                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35   58                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   32   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43   46                                             
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   37   41   47                                             
CONECT   47   46                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   43   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   52                                                       
CONECT   58   34   29                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-13-yl acetic acid	Generator
5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetic acid	Generator

Chemical Formula

C₄₁H₆₂O₁₇

Average Mass

826.9300 Da

Monoisotopic Mass

826.39870 Da

IUPAC Name

5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

Traditional Name

5-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(CC32O)OC(C)=O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C41H62O17/c1-19-33(57-36-32(47)34(27(45)16-52-36)58-37-35(48)40(49,17-42)18-53-37)26(44)13-30(54-19)56-23-7-9-38(3)22(12-23)5-6-25-24(38)8-10-39(4)31(21-11-29(46)51-15-21)28(55-20(2)43)14-41(25,39)50/h11,19,22-28,30-37,42,44-45,47-50H,5-10,12-18H2,1-4H3

InChI Key

JIZSFIZJTYDJGJ-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
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Primary alcohol
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	0.05	ALOGPS
logP	-0.11	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	249.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	196.82 m³·mol⁻¹	ChemAxon
Polarizability	88.64 Å³	ChemAxon
Number of Rings	8	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 7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate (NP0227720)

MOL for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D MOL for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D SDF for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D-SDF for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

PDB for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D PDB for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

SMILES for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

INCHI for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

Structure for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)

3D Structure for NP0227720 (7-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate)