NP-MRD: Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0245004)

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Record Information

Version

1.0

Created at

2022-09-07 05:55:51 UTC

Updated at

2022-09-07 05:55:51 UTC

NP-MRD ID

NP0245004

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Deacetyltomentoside I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2004 (PMID: 15043441). Based on a literature review very few articles have been published on Deacetyltomentoside I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207552D          

 43 49  0  0  1  0            999 V2000
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8221    2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  1  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 13 38  1  0  0  0  0
 36 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
  8 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  9 43  1  0  0  0  0
  4 43  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
    9.4093    3.1048    0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2363    2.3307    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    1.2494    1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253    0.5378    0.5974 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1590   -0.9209    0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122   -1.4718   -0.4036 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1953   -2.9195   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -1.3056    0.4556 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6765   -0.0320    1.2488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7690    0.8777    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -0.1061    0.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0227   -0.3463    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101    0.2398   -0.7772 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0510    1.5747   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931    1.8053   -1.0932 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9650    2.4271   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349    0.0547    0.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6732   -0.2837   -0.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7587    0.0636    0.3421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4405   -1.1021    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3236   -0.7931    1.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8567   -2.0231    2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7292   -1.5558    3.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4513    0.0272    1.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7284    1.1315    1.9752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765    0.4019   -0.2620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4431   -0.7004   -1.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7505    2.2289   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -1.1174    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -1.6176   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -0.5759   -0.9764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1269   -0.8406   -2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -0.8864   -0.8877 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0680   -2.2001   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 86  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 20 72  1  0
 20 73  1  0
 20 74  1  0
M  END


  Mrv1652309072207552D          

 43 49  0  0  1  0            999 V2000
    9.2828    1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8221    2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  1  0  0  0
 36 37  1  1  0  0  0
 38 37  1  1  0  0  0
 13 38  1  0  0  0  0
 36 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
  8 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  9 43  1  0  0  0  0
  4 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245004

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C5(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O9/c1-7-40-23-12-17(2)24-19(41-23)14-32(6)21-13-18(36)28-30(3,4)22(43-29-27(39)26(38)25(37)20(15-35)42-29)8-9-34(28)16-33(21,34)11-10-31(24,32)5/h17-29,35-39H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
YSXNGXICERZIKN-PZYQEKFGSA-N

> <FORMULA>
C34H56O9

> <MOLECULAR_WEIGHT>
608.813

> <EXACT_MASS>
608.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.6120980338201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
2.0761855359999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192397981591512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209662778456606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842352112729598

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
157.48860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      17.328   2.679   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.864   3.156   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.718   2.126   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.848  -0.820   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.268   4.934   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.895   3.528   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   41                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11                                                            
CONECT   13   11   14   38                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   17   37   38                                             
CONECT   37   36   38                                                       
CONECT   38   37   13   36   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    8   11   42                                             
CONECT   42   41                                                            
CONECT   43    9    4                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
6alpha-Hydroxy-23alpha-ethoxy-16beta,23(R)-epoxy-24,25,26,27-tetranor-9,19-cyclolanosta-3-O-beta-D-xyloside	MeSH

Chemical Formula

C₃₄H₅₆O₉

Average Mass

608.8130 Da

Monoisotopic Mass

608.39243 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CCO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C5(C)C)O1

InChI Identifier

InChI=1S/C34H56O9/c1-7-40-23-12-17(2)24-19(41-23)14-32(6)21-13-18(36)28-30(3,4)22(43-29-27(39)26(38)25(37)20(15-35)42-29)8-9-34(28)16-33(21,34)11-10-31(24,32)5/h17-29,35-39H,7-16H2,1-6H3/t17-,18+,19+,20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,31-,32+,33+,34-/m1/s1

InChI Key

YSXNGXICERZIKN-PZYQEKFGSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Hydroxysteroid
6-hydroxysteroid
Steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	2.08	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.49 m³·mol⁻¹	ChemAxon
Polarizability	69.61 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043442

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

101346218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Radwan MM, Farooq A, El-Sebakhy NA, Asaad AM, Toaima SM, Kingston DG: Acetals of three new cycloartane-type saponins from Egyptian collections of Astragalus tomentosus. J Nat Prod. 2004 Mar;67(3):487-90. doi: 10.1021/np030395a. [PubMed:15043441 ]
LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0245004)

MOL for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0245004 ((2r,3r,4s,5s,6r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-8-ethoxy-15-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)