NP-MRD: Showing NP-Card for (20R)-taraxastane-3beta,20-diol 3-acetate (NP0026801)

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Record Information

Version

1.0

Created at

2021-06-19 18:36:08 UTC

Updated at

2021-06-29 23:52:33 UTC

NP-MRD ID

NP0026801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(20R)-taraxastane-3beta,20-diol 3-acetate

Provided By

JEOL Database JEOL Logo

Description

(20R)-taraxastane-3beta,20-diol 3-acetate is found in Camellia japonica L. It was first documented in 2004 (Akihisa, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120363D          

 89 93  0  0  0  0            999 V2000
    5.8008    4.9744   -4.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    4.4654   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    4.9734   -4.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.3666   -3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    2.7555   -2.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8526    1.7949   -3.6993 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6095    1.0323   -3.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7833    0.2550   -1.9017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7174   -0.9468   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.2661   -0.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2558   -0.7524    0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9570   -2.1381    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8549   -3.8276    0.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0310   -2.9270    1.8915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5855   -2.7531    1.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8812   -4.1363    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4551   -1.4347    1.9642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3189   -0.8847    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0155    0.5183    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0592   -1.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9322    3.1883   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0770   -2.5360   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6400   -1.1007   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515   -3.9455   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6294   -4.5983   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 47  1  1  0  0  0
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M  END

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
    5.8008    4.9744   -4.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    4.4654   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0393    3.7980   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.7893    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 47  1  1
 12 13  1  0
 31 32  1  1
 15 13  1  0
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  2  1  1  0
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 18 19  1  0
 31 30  1  0
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 29 27  1  0
 19 27  1  0
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 18 60  1  6
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 21 65  1  0
M  END


  Mrv1652306192120363D          

 89 93  0  0  0  0            999 V2000
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    4.5905    3.3666   -3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7174   -0.9468   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O3/c1-20-26-22-10-11-24-29(6)14-13-25(35-21(2)33)27(3,4)23(29)12-15-31(24,8)30(22,7)18-16-28(26,5)17-19-32(20,9)34/h20,22-26,34H,10-19H2,1-9H3/t20-,22+,23-,24+,25-,26+,28-,29-,30+,31+,32+/m0/s1

> <INCHI_KEY>
NFKXHUMWFKSWMA-RMQSMOOGSA-N

> <FORMULA>
C32H54O3

> <MOLECULAR_WEIGHT>
486.781

> <EXACT_MASS>
486.407295599

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.000985576275156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12S,12aS,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
6.921610477333333

> <ALOGPS_LOGS>
-7.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.690535956302696

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7471593321852238

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
141.9644

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.61e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aS,11R,12S,12aS,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-hexadecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 93  0  0  0  0  0  0  0  0999 V2000
    5.8008    4.9744   -4.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    4.4654   -3.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    4.9734   -4.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.3666   -3.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    2.7555   -2.6310 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8526    1.7949   -3.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    1.0323   -3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    0.2550   -1.9017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7174   -0.9468   -2.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556    1.2661   -0.8389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4159    0.6228    0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.2213    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -0.7524    0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9570   -2.1381    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -0.2066   -1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4133   -1.1383   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717   -1.3712   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799   -1.8488   -0.4966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5895   -2.1213   -0.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5176   -2.9392   -1.0566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7546   -2.1820   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9227   -3.2890   -0.4418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6796   -4.3269   -1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7072   -2.0868   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8549   -3.8276    0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0310   -2.9270    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855   -2.7531    1.3819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8812   -4.1363    1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801   -1.7965    2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -1.4347    1.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -0.8847    0.5142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0155    0.5183    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0592   -1.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9249    1.1964   -1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    3.1883   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723    5.2539   -3.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    5.8606   -4.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294    4.2086   -4.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    3.5343   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038    2.3596   -4.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    1.1119   -4.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247    0.3455   -4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.7539   -3.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -1.8384   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -1.2200   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -0.7550   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    2.0522   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    1.3336    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.2339    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573    1.1528    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067   -0.2136    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011   -2.9162   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -2.1077   -0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -2.4955    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234    0.7318   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -0.7242   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804   -2.1117   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -2.1427   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -0.4604   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -2.8273   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -1.1454    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -3.8817   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -2.5360   -3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528   -2.3331   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.1007   -2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9515   -3.9455   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6294   -4.5983   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0911   -5.2414   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5946   -2.3131   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574   -4.8485    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8656   -3.8885    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5212   -1.9480    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285   -3.3498    2.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -4.8285    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -4.0770    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -4.6056    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -0.8781    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -2.2518    3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -2.3279    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.6998    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9849    1.0186   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726    0.4644    0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.6169   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408    0.5039   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8204    1.8214   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236    3.8612   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    3.7980   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2674    2.7893    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 47  1  1
 12 13  1  0
 31 32  1  1
 15 13  1  0
  4  2  1  0
 33 10  1  0
  2  1  1  0
  8  7  1  0
  2  3  2  0
  8 10  1  0
 15 55  1  1
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  6  5  1  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.801   4.974  -4.305  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.451   4.465  -3.901  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.393   4.973  -4.241  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.590   3.367  -3.111  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.373   2.756  -2.631  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.853   1.795  -3.699  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.609   1.032  -3.244  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.783   0.255  -1.902  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.717  -0.947  -2.184  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.356   1.266  -0.839  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.416   0.623   0.560  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.016   0.221   1.038  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.256  -0.752   0.092  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.957  -2.138   0.230  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.345  -0.207  -1.385  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.413  -1.138  -2.344  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.872  -1.371  -1.942  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.080  -1.849  -0.497  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.590  -2.121  -0.062  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.518  -2.939  -1.057  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.755  -2.182  -2.387  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.923  -3.289  -0.442  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.680  -4.327  -1.293  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.707  -2.087  -0.409  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.855  -3.828   0.990  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.031  -2.927   1.892  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.586  -2.753   1.382  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.881  -4.136   1.423  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.880  -1.797   2.371  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.455  -1.435   1.964  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.319  -0.885   0.514  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.015   0.518   0.516  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.647   2.059  -1.261  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.925   1.196  -1.306  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.932   3.188  -0.230  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.372   5.254  -3.416  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.681   5.861  -4.934  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.329   4.209  -4.878  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.615   3.534  -2.465  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.604   2.360  -4.607  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.648   1.112  -4.016  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.325   0.346  -4.050  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.788   1.754  -3.147  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.168  -1.838  -2.494  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.333  -1.220  -1.325  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.416  -0.755  -3.002  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.586   2.052  -0.752  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.806   1.334   1.295  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.094  -0.234   0.587  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.457   1.153   1.162  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.107  -0.214   2.041  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.501  -2.916  -0.385  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.010  -2.108  -0.038  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.959  -2.495   1.263  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.223   0.732  -1.393  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.422  -0.724  -3.357  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.080  -2.112  -2.421  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.223  -2.143  -2.628  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.448  -0.460  -2.134  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.591  -2.827  -0.461  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.084  -1.145   0.018  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.006  -3.882  -1.289  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.077  -2.536  -3.167  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.753  -2.333  -2.805  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.640  -1.101  -2.266  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.952  -3.946  -2.281  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.629  -4.598  -0.816  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.091  -5.241  -1.421  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.595  -2.313  -0.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.457  -4.848   1.001  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.866  -3.889   1.415  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.521  -1.948   1.974  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.029  -3.350   2.905  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.278  -4.829   0.676  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.804  -4.077   1.248  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.010  -4.606   2.406  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.468  -0.878   2.489  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.849  -2.252   3.370  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.846  -2.328   2.109  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.073  -0.700   2.684  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.572   1.193   1.253  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.985   1.019  -0.453  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.073   0.464   0.786  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.052   0.617  -0.386  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.941   0.504  -2.147  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.820   1.821  -1.409  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.724   3.861  -0.580  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.039   3.798  -0.052  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.267   2.789   0.733  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   33    4   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    8    6   42   43                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   44   45   46                                             
CONECT   10   47   33    8   11                                             
CONECT   11   10   12   48   49                                             
CONECT   12   13   11   50   51                                             
CONECT   13   12   15   14   31                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   55   16    8                                             
CONECT   16   15   17   56   57                                             
CONECT   17   18   16   58   59                                             
CONECT   18   31   17   19   60                                             
CONECT   19   18   27   20   61                                             
CONECT   20   19   22   21   62                                             
CONECT   21   20   63   64   65                                             
CONECT   22   25   20   23   24                                             
CONECT   23   22   66   67   68                                             
CONECT   24   22   69                                                       
CONECT   25   26   22   70   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   29   19   26   28                                             
CONECT   28   27   74   75   76                                             
CONECT   29   30   27   77   78                                             
CONECT   30   31   29   79   80                                             
CONECT   31   32   18   13   30                                             
CONECT   32   31   81   82   83                                             
CONECT   33   10    5   34   35                                             
CONECT   34   33   84   85   86                                             
CONECT   35   33   87   88   89                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  186    0
END

RDKit          3D

89 93  0  0  0  0  0  0  0  0999 V2000
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  9 45  1  0
  9 46  1  0
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 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 14 52  1  0
 14 53  1  0
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 30 80  1  0
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 29 78  1  0
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 28 75  1  0
 28 76  1  0
 24 69  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₃

Average Mass

486.7810 Da

Monoisotopic Mass

486.40730 Da

IUPAC Name

(3S,4aR,6aR,6bR,8aS,11R,12S,12aS,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6aR,6bR,8aS,11R,12S,12aS,12bR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-hexadecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]2([H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H54O3/c1-20-26-22-10-11-24-29(6)14-13-25(35-21(2)33)27(3,4)23(29)12-15-31(24,8)30(22,7)18-16-28(26,5)17-19-32(20,9)34/h20,22-26,34H,10-19H2,1-9H3/t20-,22+,23-,24+,25-,26+,28-,29-,30+,31+,32+/m0/s1

InChI Key

NFKXHUMWFKSWMA-RMQSMOOGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Camellia japonica	JEOL database	Akihisa, T., et al, Chem. Pharm. Bull. 52, 153 (2004)

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	5.97	ALOGPS
logP	6.92	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	19.69	ChemAxon
pKa (Strongest Basic)	-0.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.96 m³·mol⁻¹	ChemAxon
Polarizability	60 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	No	ChemAxon

External Links

Not Available

References

General References

Akihisa, T., et al. (2004). Akihisa, T., et al, Chem. Pharm. Bull. 52, 153 (2004). Chem. Pharm. Bull..

Showing NP-Card for (20R)-taraxastane-3beta,20-diol 3-acetate (NP0026801)

MOL for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

3D MOL for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

3D SDF for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

3D-SDF for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

PDB for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

3D PDB for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

SMILES for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

INCHI for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

Structure for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)

3D Structure for NP0026801 ((20R)-taraxastane-3beta,20-diol 3-acetate)