NP-MRD: Showing NP-Card for methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate (NP0262814)

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Record Information

Version

2.0

Created at

2022-09-08 05:48:16 UTC

Updated at

2022-09-08 05:48:16 UTC

NP-MRD ID

NP0262814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate

Description

Methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-5-yl]oxy}oxane-2-carboxylate belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate is found in Pandaros acanthifolium. Methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-13-en-5-yl]oxy}oxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522112D          

 44 48  0  0  0  0            999 V2000
   10.5405    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 O   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
    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
    2.6708    0.6076    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
    2.0463    1.9385    0.0000 O   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
    1.5660   -0.1416    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
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -3.5111    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 12 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 37  1  0  0  0  0
 14 38  1  0  0  0  0
  9 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -8.2039   -2.0041   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2879   -1.3491   -0.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2705   -1.3327    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2152   -1.9501   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4473   -0.6041    1.5874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3093   -0.7477    2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.1734    2.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5673   -0.1911    1.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2751   -0.5440    1.2953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8256   -1.8297    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -1.7538    0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.9533   -1.1323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2100   -1.8927   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.2053   -0.8751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9448    1.4836   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4769    1.7468   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432    0.7399   -2.0718 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6876    1.0425   -2.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2897    0.1864   -3.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.3807   -4.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    0.2140   -2.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -0.0463   -3.7468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    0.5100   -1.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.6140   -0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6391    2.0113   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3299   -0.3528    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -0.2718    0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    0.5882    1.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7298   -1.2201    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9875   -1.0027    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903   -1.1349    2.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125    0.3551    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.6709   -0.9645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4430    1.7854    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9845   -0.5703   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.3887   -1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6927   -1.7580 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7489    1.6003    2.0830 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.8736    0.7879    1.2587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5060    1.3037    2.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 83  1  0
 35 84  1  0
 35 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  6
 38 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  6
 42 94  1  0
 43 95  1  6
 44 96  1  0
M  END


  Mrv1533004171522112D          

 44 48  0  0  0  0            999 V2000
   10.5405    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799    1.9145    0.0000 O   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
    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
    2.6708    0.6076    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
    2.0463    1.9385    0.0000 O   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
    1.5660   -0.1416    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
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -3.5111    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
 12 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 37  1  0  0  0  0
 14 38  1  0  0  0  0
  9 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1OC(OC2CCC3(C)C(CCC4C5C(=O)C(O)=C(C(C)CC(=O)CC(C)C)C5(C)CCC34)C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-16(2)13-19(35)14-17(3)23-25(36)26(37)24-21-8-7-18-15-20(9-11-33(18,4)22(21)10-12-34(23,24)5)43-32-29(40)27(38)28(39)30(44-32)31(41)42-6/h16-18,20-22,24,27-30,32,36,38-40H,7-15H2,1-6H3

> <INCHI_KEY>
UUJWAVCWAHJHHM-UHFFFAOYSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.78

> <EXACT_MASS>
620.356047874

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.42283881932659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.5468411753333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.175770130632952

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.186190508907819

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865036584165543

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
160.91910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.629   3.574   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.820   3.618   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.088  -3.912   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.193  -5.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.248  -6.765   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.829  -8.191   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.573   3.667   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   26                                                            
CONECT   38   14    9                                                       
CONECT   39    7   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    5   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0,.0,]heptadec-13-en-5-yl]oxy}oxane-2-carboxylic acid	Generator
Methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7800 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}oxane-2-carboxylate

Traditional Name

methyl 3,4,5-trihydroxy-6-{[13-hydroxy-2,15-dimethyl-14-(6-methyl-4-oxoheptan-2-yl)-12-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-5-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1OC(OC2CCC3(C)C(CCC4C5C(=O)C(O)=C(C(C)CC(=O)CC(C)C)C5(C)CCC34)C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H52O10/c1-16(2)13-19(35)14-17(3)23-25(36)26(37)24-21-8-7-18-15-20(9-11-33(18,4)22(21)10-12-34(23,24)5)43-32-29(40)27(38)28(39)30(44-32)31(41)42-6/h16-18,20-22,24,27-30,32,36,38-40H,7-15H2,1-6H3

InChI Key

UUJWAVCWAHJHHM-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

Species Name	Source	Reference
Pandaros acanthifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroid glucuronide conjugates

Alternative Parents

Substituents

Steroid-glucuronide-skeleton
Diterpene glycoside
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
Diterpenoid
16-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Monosaccharide
Oxane
Pyran
Hydroxy acid
Methyl ester
Carboxylic acid ester
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Enol
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
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	2.69	ALOGPS
logP	3.55	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	160.92 m³·mol⁻¹	ChemAxon
Polarizability	69.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

74946500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate (NP0262814)

MOL for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

3D MOL for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

3D SDF for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

3D-SDF for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

PDB for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

3D PDB for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

SMILES for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

INCHI for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

Structure for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)

3D Structure for NP0262814 (methyl 3,4,5-trihydroxy-6-{[2-hydroxy-9a,11a-dimethyl-1-(6-methyl-4-oxoheptan-2-yl)-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylate)