NP-MRD: Showing NP-Card for (25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+ (NP0038133)

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Record Information

Version

2.0

Created at

2021-06-20 20:54:18 UTC

Updated at

2021-06-30 00:10:45 UTC

NP-MRD ID

NP0038133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+

Provided By

JEOL Database JEOL Logo

Description

(25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+ is found in Tupistra chinensis. (25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+ was first documented in 2009 (Zou, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122543D          

118124  0  0  0  0            999 V2000
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M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202122543D          

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M  END
> <DATABASE_ID>
NP0038133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@@]2([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O15/c1-17(16-50-35-33(47)31(45)29(43)25(14-40)53-35)5-6-23-18(2)28-24(52-23)12-22-20-7-10-39(49)13-19(51-36-34(48)32(46)30(44)26(15-41)54-36)11-27(42)38(39,4)21(20)8-9-37(22,28)3/h17,19-22,24-36,40-49H,5-16H2,1-4H3/t17-,19+,20+,21+,22+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1

> <INCHI_KEY>
GNYNRPUMHFQMBI-YQXWSTIDSA-N

> <FORMULA>
C39H64O15

> <MOLECULAR_WEIGHT>
772.926

> <EXACT_MASS>
772.424521361

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.32125593003248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-2-[(2R)-4-[(1R,2S,4R,8R,9S,12S,13R,14R,16S,18S)-14,18-dihydroxy-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-1.827320689333335

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427442242346995

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908308704170706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.003950831852361

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
190.37990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-2-[(2R)-4-[(1R,2S,4R,8R,9S,12S,13R,14R,16S,18S)-14,18-dihydroxy-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
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   -1.7771    1.9073   -4.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.3654   -4.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    1.8809   -6.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.1657   -6.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -0.1196   -5.2141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3695   -1.2522   -5.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.5526   -4.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -1.6569   -3.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.1065   -3.4811 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3518   -1.1242   -2.6624 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -1.5486   -2.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3019   -0.4009   -1.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2163    3.6206   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    2.1617   -1.5466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8206    1.6322   -0.3244 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4533   -1.5566    4.0003 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6890   -5.8604    3.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8335   -5.8643    6.3811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -3.6594    6.8334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0560   -3.3423    7.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838   -2.3962    6.1838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8799   -1.5288    7.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949   -2.4615    2.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.9288    1.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5886   -1.9714    1.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.4752    1.1637 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7518   -0.5583    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.1161   -0.1019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0330   -0.1803   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.4182   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.783   0.880  -4.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.777   1.907  -4.226  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.739   2.365  -4.928  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.197   1.881  -6.239  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.153   1.166  -6.068  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.099  -0.120  -5.214  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.370  -1.252  -5.944  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.520  -0.553  -4.818  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.432  -1.657  -3.915  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.719  -2.107  -3.481  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.352  -1.124  -2.662  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.644  -1.549  -2.207  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.302  -0.401  -1.429  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.661  -0.680  -1.111  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.514  -2.806  -1.331  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.797  -3.274  -0.899  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.801  -3.909  -2.115  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.577  -5.027  -1.242  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.477  -3.396  -2.675  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.887  -4.424  -3.485  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.043   3.418  -4.344  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.762   3.726  -3.130  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.216   3.621  -1.951  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.060   2.162  -1.547  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.821   1.632  -0.324  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.742   2.497   0.938  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.507   1.893   2.119  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.057   0.453   2.415  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.329   0.562   2.769  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.801  -0.093   3.660  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.453  -1.557   4.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.132  -1.559   4.555  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.281  -2.776   5.176  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.805  -3.672   4.191  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.250  -4.907   4.773  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.689  -5.860   3.654  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.927  -7.176   4.141  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.401  -4.649   5.761  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.833  -5.864   6.381  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.942  -3.659   6.833  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.056  -3.342   7.681  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.384  -2.396   6.184  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.880  -1.529   7.210  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.595  -2.462   2.767  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.801  -1.929   1.559  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.589  -1.971   1.892  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.243  -0.475   1.164  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.752  -0.558   0.750  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.484   0.116  -0.102  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.033  -0.180  -0.224  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.687   0.418  -1.486  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.466   1.932  -1.590  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.287   2.633  -0.479  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.864   2.644  -2.929  0.00  0.00           C+0
HETATM   55  H   UNK     0      -2.626  -0.060  -4.081  0.00  0.00           H+0
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HETATM   61  H   UNK     0       1.552   0.926  -7.063  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.552   0.069  -4.284  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.874  -1.506  -6.883  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.663  -0.976  -6.178  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.328  -2.157  -5.329  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.093  -0.847  -5.705  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.034   0.279  -4.323  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.330  -2.320  -4.368  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.282  -1.770  -3.074  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.274   0.521  -2.020  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.758  -0.195  -0.500  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.703  -1.616  -0.819  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.939  -2.580  -0.425  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.632  -4.175  -0.547  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.444  -4.285  -2.920  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.979  -5.622  -1.740  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.774  -3.208  -1.854  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.110  -4.001  -3.906  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.175   4.737  -3.223  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.247   3.849  -2.241  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.078   4.299  -1.145  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.492   1.581  -2.379  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.876   1.680  -0.625  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.162   3.489   0.732  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.288   2.666   1.248  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.585   1.939   1.927  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.321   2.528   2.995  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.699  -0.348   2.751  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.885  -0.007   3.521  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.539   0.529   4.527  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.146  -1.894   4.781  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.573  -3.229   5.697  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.412  -5.381   5.302  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.596  -5.496   3.160  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.913  -5.919   2.883  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.450  -7.086   4.967  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.268  -4.232   5.233  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.412  -5.578   7.120  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.194  -4.123   7.489  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.763  -2.575   8.214  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.192  -1.848   5.683  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.510  -0.758   6.733  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.654  -2.568   2.513  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.255  -3.475   3.001  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.947  -2.604   0.707  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.749  -2.753   2.459  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.153   0.392   0.392  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.412  -0.867   1.563  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.880  -1.283  -0.062  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.912  -0.408  -0.973  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.573   0.158   0.663  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.184  -1.263  -0.293  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.758   0.182  -1.491  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.244  -0.093  -2.348  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.360   2.521  -0.678  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.085   3.707  -0.421  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.126   2.211   0.514  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.847   3.124  -2.852  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3   54    1                                                  
CONECT    3   21    2    4                                                  
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    8    7   62                                             
CONECT    7    6   63   64   65                                             
CONECT    8    6    9   66   67                                             
CONECT    9    8   10                                                       
CONECT   10   11   19    9   68                                             
CONECT   11   12   10                                                       
CONECT   12   11   15   13   69                                             
CONECT   13   14   12   70   71                                             
CONECT   14   13   72                                                       
CONECT   15   16   17   12   73                                             
CONECT   16   15   74                                                       
CONECT   17   18   19   15   75                                             
CONECT   18   17   76                                                       
CONECT   19   20   10   17   77                                             
CONECT   20   19   78                                                       
CONECT   21   22    3                                                       
CONECT   22   23   54   21   79                                             
CONECT   23   24   22   80   81                                             
CONECT   24   25   52   23   82                                             
CONECT   25   26   49   24   83                                             
CONECT   26   27   25   84   85                                             
CONECT   27   28   26   86   87                                             
CONECT   28   27   30   47   29                                             
CONECT   29   28   88                                                       
CONECT   30   31   28   89   90                                             
CONECT   31   30   32   44   91                                             
CONECT   32   31   33                                                       
CONECT   33   42   34   32   92                                             
CONECT   34   35   33                                                       
CONECT   35   38   34   36   93                                             
CONECT   36   37   35   94   95                                             
CONECT   37   36   96                                                       
CONECT   38   40   35   39   97                                             
CONECT   39   38   98                                                       
CONECT   40   42   38   41   99                                             
CONECT   41   40  100                                                       
CONECT   42   33   40   43  101                                             
CONECT   43   42  102                                                       
CONECT   44   31   45  103  104                                             
CONECT   45   47   44   46  105                                             
CONECT   46   45  106                                                       
CONECT   47   49   45   28   48                                             
CONECT   48   47  107  108  109                                             
CONECT   49   47   25   50  110                                             
CONECT   50   49   51  111  112                                             
CONECT   51   52   50  113  114                                             
CONECT   52   51   24   54   53                                             
CONECT   53   52  115  116  117                                             
CONECT   54   52   22    2  118                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   40                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  248    0
END

RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
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  1 55  1  0
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  7 63  1  0
  7 64  1  0
  7 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄O₁₅

Average Mass

772.9260 Da

Monoisotopic Mass

772.42452 Da

IUPAC Name

(2S,3S,4R,5R,6S)-2-[(2R)-4-[(1R,2S,4R,8R,9S,12S,13R,14R,16S,18S)-14,18-dihydroxy-7,9,13-trimethyl-16-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@@]2([H])[C@@]4([H])C([H])([H])C([H])([H])[C@]5(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])([H])[C@@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C39H64O15/c1-17(16-50-35-33(47)31(45)29(43)25(14-40)53-35)5-6-23-18(2)28-24(52-23)12-22-20-7-10-39(49)13-19(51-36-34(48)32(46)30(44)26(15-41)54-36)11-27(42)38(39,4)21(20)8-9-37(22,28)3/h17,19-22,24-36,40-49H,5-16H2,1-4H3/t17-,19+,20+,21+,22+,24-,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35+,36-,37+,38-,39+/m1/s1

InChI Key

GNYNRPUMHFQMBI-YQXWSTIDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rohdea chinensis	JEOL database	Zou, K., et al, Magn. Reson. Chem. 47, 87 (2009).

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.84	ALOGPS
logP	-1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	248.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.38 m³·mol⁻¹	ChemAxon
Polarizability	81.32 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Zou, K., et al. (2009). Zou, K., et al, Magn. Reson. Chem. 47, 87 (2009).. Mag. Reson. Chem..

Showing NP-Card for (25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+ (NP0038133)

MOL for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

3D MOL for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

3D SDF for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

3D-SDF for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

PDB for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

3D PDB for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

SMILES for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

INCHI for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

Structure for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)

3D Structure for NP0038133 ((25R)-26-O-beta-D-glucopyranosyl-20(22)-en-furost-1beta,3beta,5beta,26-te+)