NP-MRD: Showing NP-Card for dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+ (NP0041306)

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Record Information

Version

2.0

Created at

2021-06-20 23:15:03 UTC

Updated at

2021-06-30 00:15:44 UTC

NP-MRD ID

NP0041306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+

Provided By

JEOL Database JEOL Logo

Description

dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+ is found in Diospyros decandra. dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+ was first documented in 2012 (Sutthivaiyakit, S., et al.). Based on a literature review very few articles have been published on (20R)-2alpha,3beta-Diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioic acid dimethyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101153D          

 97100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212101153D          

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 45 97  1  0  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 13 60  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  1  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C1=C([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O9/c1-21(22(2)37)13-16-36(31(41)43-10)18-17-33(6)25(19-36)11-12-27-32(5)20-26(44-23(3)38)29(45-24(4)39)35(8,30(40)42-9)28(32)14-15-34(27,33)7/h11-12,19,21,26-29H,13-18,20H2,1-10H3/t21-,26-,27-,28-,29+,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
JYLJUSBMRRLTPM-BJZSBUCASA-N

> <FORMULA>
C36H52O9

> <MOLECULAR_WEIGHT>
628.803

> <EXACT_MASS>
628.361133254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.70189183757984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-dimethyl (1R,2R,3R,4aS,4bR,8S,10aS,10bR,12aR)-2,3-bis(acetyloxy)-1,4a,10a,10b-tetramethyl-8-[(3R)-3-methyl-4-oxopentyl]-1,2,3,4,4a,4b,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-1,8-dicarboxylate

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.110318992333334

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.5131806506649

> <JCHEM_PKA_STRONGEST_BASIC>
-6.413446937655371

> <JCHEM_POLAR_SURFACE_AREA>
122.27000000000002

> <JCHEM_REFRACTIVITY>
168.28290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-dimethyl (1R,2R,3R,4aS,4bR,8S,10aS,10bR,12aR)-2,3-bis(acetyloxy)-1,4a,10a,10b-tetramethyl-8-[(3R)-3-methyl-4-oxopentyl]-3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-1,8-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
   -7.3554    1.7654    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.4728    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.4976    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0925    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.2604    2.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3487    0.0299    3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -1.2012    4.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.3580    5.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5396   -2.4526    5.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.7065    6.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2362    7.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -2.3634    5.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.5354    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.6581    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.9568    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    3.2061    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    2.1624   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0804    2.7119   -1.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2461    3.6159   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    3.5760   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    3.9547   -1.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348    4.5667   -1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.8881   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    6.3635   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    6.5939   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.7080   -2.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8620    3.1144   -3.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    3.0865   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066    3.6113   -4.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    2.6861   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.8078   -3.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5283    0.5280   -3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.4946   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    3.6749   -4.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.6214   -5.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    2.1980   -6.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.4658   -2.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6711    0.4187   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.0911   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.0265   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0039    1.5501   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.4856    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3623   -0.1067    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.6402    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.9721    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    2.5582    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    0.8834    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580    2.1245    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.9140    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -0.0648    4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -2.1090    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -1.1018    3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.4074    6.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -2.5573    6.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -2.2233    5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -3.4244    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.5155    8.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.7027    8.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.1480    7.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    2.4161    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    3.7686    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    4.2055    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.6925    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    3.0694   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    4.1174   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    4.4211   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.0426   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.4977   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    4.6770   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    6.2059   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    5.8321    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    7.4337   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    2.0993   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    3.6096   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    4.6386   -4.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    2.9703   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.7717   -4.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.1747   -4.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.0057   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.5794   -7.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.4133   -6.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.9918   -6.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.9584   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.8118   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.4557   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.6181   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.8445   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    0.7477   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.9468   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.3371   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.5934    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3815    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.0136    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.5553    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.3675   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.4135    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -1.7641    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  6
 26 31  1  0
 40 41  1  6
 40 42  1  0
 13  5  1  0
 18 17  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 17 40  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 31 37  1  0
  8  9  1  0
 18 20  1  0
  8 10  1  0
 42 43  1  1
  5  3  1  6
 18 37  1  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 17 16  1  0
 23 25  2  0
 14 15  1  0
 23 24  1  0
 14 42  1  0
 27 28  1  0
 15 16  2  0
 28 29  1  0
 21 26  1  0
 28 30  2  0
 21 20  1  0
 33 34  2  0
 14 13  2  0
 33 35  1  0
 42 44  1  0
 35 36  1  0
  3  2  1  0
 31 32  1  0
  3  4  2  0
 44 45  1  0
  2  1  1  0
 18 19  1  6
 10 11  1  0
 45  5  1  0
 10 12  2  0
 21 69  1  6
 26 73  1  1
 20 67  1  0
 20 68  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 17 63  1  1
 15 61  1  0
 16 62  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 13 60  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
  9 54  1  0
  9 55  1  0
  9 56  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.355   1.765   1.511  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.131   1.473   2.186  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.382   0.498   1.586  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.725  -0.093   0.568  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.058   0.260   2.351  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.349   0.030   3.862  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.222  -1.201   4.165  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.503  -1.358   5.671  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.540  -2.453   5.912  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.237  -1.706   6.451  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.169  -1.236   7.881  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.321  -2.363   5.956  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.238   1.535   2.195  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.098   1.658   1.490  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.449   2.957   1.392  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.410   3.206   0.579  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.211   2.162  -0.328  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.080   2.712  -1.543  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.246   3.616  -2.480  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.249   3.576  -0.972  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.337   3.955  -1.988  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.435   4.567  -1.264  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.316   5.888  -0.970  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.546   6.364  -0.260  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.353   6.594  -1.233  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.893   2.708  -2.701  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.862   3.114  -3.701  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.177   3.087  -3.356  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.007   3.611  -4.488  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.634   2.686  -2.296  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.801   1.808  -3.357  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.528   0.528  -3.853  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.196   2.495  -4.590  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.335   3.675  -4.881  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.452   1.621  -5.327  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.837   2.198  -6.481  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.729   1.466  -2.260  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.671   0.419  -2.665  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.115  -0.091  -1.450  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.839   1.026  -0.660  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.004   1.550  -1.561  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.453   0.486   0.736  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.362  -0.107   1.681  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.510  -0.640   0.510  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.324  -0.972   1.767  0.00  0.00           C+0
HETATM   46  H   UNK     0      -7.866   2.558   2.065  0.00  0.00           H+0
HETATM   47  H   UNK     0      -8.003   0.883   1.494  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.158   2.124   0.497  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.840   0.914   4.291  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.392  -0.065   4.394  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.741  -2.109   3.784  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.178  -1.102   3.637  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.891  -0.407   6.056  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.762  -2.557   6.979  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.478  -2.223   5.396  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.181  -3.424   5.555  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.205  -1.516   8.314  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.966  -1.703   8.464  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.264  -0.148   7.913  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.652   2.416   2.688  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.837   3.769   2.004  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.015   4.205   0.597  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.977   1.692   0.303  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.191   3.069  -3.317  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.567   4.117  -1.946  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.836   4.421  -2.924  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.732   3.043  -0.141  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.859   4.498  -0.525  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.979   4.677  -2.727  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.423   6.206  -0.892  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.654   5.832   0.689  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.454   7.434  -0.054  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.407   2.099  -1.943  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.061   3.610  -4.196  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.712   4.639  -4.718  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.885   2.970  -5.364  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.311   0.772  -4.580  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.859  -0.175  -4.357  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.999  -0.006  -3.019  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.596   2.579  -7.170  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.270   1.413  -6.989  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.143   2.992  -6.187  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.315   0.958  -1.474  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.013   0.812  -3.420  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.151  -0.456  -3.115  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.593  -0.618  -0.801  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.835  -0.845  -1.792  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.692   0.748  -1.842  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.664   1.947  -2.513  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.594   2.337  -1.084  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.446   0.593   1.907  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.776  -0.382   2.658  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.085  -1.014   1.263  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.016  -1.555   0.161  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.227  -0.368  -0.268  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.660  -1.414   2.520  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.040  -1.764   1.514  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5   13    6    3   45                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   51   52                                             
CONECT    8    7    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   12                                                  
CONECT   11   10   57   58   59                                             
CONECT   12   10                                                            
CONECT   13    5   14   60                                                  
CONECT   14   15   42   13                                                  
CONECT   15   14   16   61                                                  
CONECT   16   17   15   62                                                  
CONECT   17   18   40   16   63                                             
CONECT   18   17   20   37   19                                             
CONECT   19   18   64   65   66                                             
CONECT   20   18   21   67   68                                             
CONECT   21   22   26   20   69                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23   70   71   72                                             
CONECT   25   23                                                            
CONECT   26   31   27   21   73                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   28                                                            
CONECT   31   33   26   37   32                                             
CONECT   32   31   77   78   79                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   80   81   82                                             
CONECT   37   38   31   18   83                                             
CONECT   38   37   39   84   85                                             
CONECT   39   38   40   86   87                                             
CONECT   40   41   42   39   17                                             
CONECT   41   40   88   89   90                                             
CONECT   42   40   43   14   44                                             
CONECT   43   42   91   92   93                                             
CONECT   44   42   45   94   95                                             
CONECT   45   44    5   96   97                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
   -7.3554    1.7654    1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314    1.4728    2.1863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.4976    1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.0925    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582    0.2604    2.3510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3487    0.0299    3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -1.2012    4.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -1.3580    5.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5396   -2.4526    5.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2372   -1.7065    6.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1692   -1.2362    7.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -2.3634    5.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    1.5354    2.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.6581    1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4487    2.9568    1.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    3.2061    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    2.1624   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0804    2.7119   -1.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2461    3.6159   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492    3.5760   -0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    3.9547   -1.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4348    4.5667   -1.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    5.8881   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    6.3635   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    6.5939   -1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.7080   -2.7009 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8620    3.1144   -3.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1767    3.0865   -3.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066    3.6113   -4.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6336    2.6861   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    1.8078   -3.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5283    0.5280   -3.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962    2.4946   -4.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    3.6749   -4.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521    1.6214   -5.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    2.1980   -6.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    1.4658   -2.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6711    0.4187   -2.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -0.0911   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.0265   -0.6600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0039    1.5501   -1.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.4856    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3623   -0.1067    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.6402    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.9721    1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658    2.5582    2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0031    0.8834    1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580    2.1245    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.9140    4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3924   -0.0648    4.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413   -2.1090    3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -1.1018    3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.4074    6.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7619   -2.5573    6.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -2.2233    5.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812   -3.4244    5.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.5155    8.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9664   -1.7027    8.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641   -0.1480    7.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6518    2.4161    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    3.7686    2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    4.2055    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.6925    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    3.0694   -3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672    4.1174   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    4.4211   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.0426   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595    4.4977   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9786    4.6770   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4232    6.2059   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541    5.8321    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    7.4337   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    2.0993   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    3.6096   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7123    4.6386   -4.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    2.9703   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    0.7717   -4.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.1747   -4.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -0.0057   -3.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960    2.5794   -7.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.4133   -6.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    2.9918   -6.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    0.9584   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134    0.8118   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.4557   -3.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -0.6181   -0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -0.8445   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    0.7477   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6639    1.9468   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    2.3371   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456    0.5934    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.3815    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -1.0136    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.5553    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2265   -0.3675   -0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -1.4135    2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -1.7641    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 33  1  6
 26 31  1  0
 40 41  1  6
 40 42  1  0
 13  5  1  0
 18 17  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 17 40  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
 31 37  1  0
  8  9  1  0
 18 20  1  0
  8 10  1  0
 42 43  1  1
  5  3  1  6
 18 37  1  0
 21 22  1  0
 26 27  1  0
 22 23  1  0
 17 16  1  0
 23 25  2  0
 14 15  1  0
 23 24  1  0
 14 42  1  0
 27 28  1  0
 15 16  2  0
 28 29  1  0
 21 26  1  0
 28 30  2  0
 21 20  1  0
 33 34  2  0
 14 13  2  0
 33 35  1  0
 42 44  1  0
 35 36  1  0
  3  2  1  0
 31 32  1  0
  3  4  2  0
 44 45  1  0
  2  1  1  0
 18 19  1  6
 10 11  1  0
 45  5  1  0
 10 12  2  0
 21 69  1  6
 26 73  1  1
 20 67  1  0
 20 68  1  0
 37 83  1  1
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 17 63  1  1
 15 61  1  0
 16 62  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 19 64  1  0
 19 65  1  0
 19 66  1  0
 41 88  1  0
 41 89  1  0
 41 90  1  0
 13 60  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  1
  9 54  1  0
  9 55  1  0
  9 56  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
(20R)-2a,3b-Diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioate dimethyl ester	Generator
(20R)-2a,3b-Diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioic acid dimethyl ester	Generator
(20R)-2alpha,3beta-Diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioate dimethyl ester	Generator
(20R)-2Α,3β-diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioate dimethyl ester	Generator
(20R)-2Α,3β-diacetoxy-19-oxo-18,19-secoursane-11,13(18)-diene-24,28-dioic acid dimethyl ester	Generator

Chemical Formula

C₃₆H₅₂O₉

Average Mass

628.8030 Da

Monoisotopic Mass

628.36113 Da

IUPAC Name

1,8-dimethyl (1R,2R,3R,4aS,4bR,8S,10aS,10bR,12aR)-2,3-bis(acetyloxy)-1,4a,10a,10b-tetramethyl-8-[(3R)-3-methyl-4-oxopentyl]-1,2,3,4,4a,4b,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysene-1,8-dicarboxylate

Traditional Name

1,8-dimethyl (1R,2R,3R,4aS,4bR,8S,10aS,10bR,12aR)-2,3-bis(acetyloxy)-1,4a,10a,10b-tetramethyl-8-[(3R)-3-methyl-4-oxopentyl]-3,4,4b,9,10,11,12,12a-octahydro-2H-chrysene-1,8-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C1=C([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H52O9/c1-21(22(2)37)13-16-36(31(41)43-10)18-17-33(6)25(19-36)11-12-27-32(5)20-26(44-23(3)38)29(45-24(4)39)35(8,30(40)42-9)28(32)14-15-34(27,33)7/h11-12,19,21,26-29H,13-18,20H2,1-10H3/t21-,26-,27-,28-,29+,32-,33-,34-,35-,36+/m1/s1

InChI Key

JYLJUSBMRRLTPM-BJZSBUCASA-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
Diospyros decandra	JEOL database	Sutthivaiyakit, S., et al, Tetrahedron Lett. 53, 1713 (2012)

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	4.82	ALOGPS
logP	5.11	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.51	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.27 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.28 m³·mol⁻¹	ChemAxon
Polarizability	70.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101567394

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sutthivaiyakit, S., et al. (2012). Sutthivaiyakit, S., et al, Tetrahedron Lett. 53, 1713 (2012). Tetrahedron Lett.

Showing NP-Card for dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+ (NP0041306)

MOL for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

3D MOL for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

3D SDF for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

3D-SDF for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

PDB for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

3D PDB for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

SMILES for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

INCHI for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

Structure for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)

3D Structure for NP0041306 (dimethyl-2alpha,3beta-di-O-acetyl-18,19-seco-19-oxours-11,13(18)-dien-24,+)