NP-MRD: Showing NP-Card for rufesolide A (NP0041206)

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Record Information

Version

2.0

Created at

2021-06-20 23:10:23 UTC

Updated at

2021-06-30 00:15:34 UTC

NP-MRD ID

NP0041206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rufesolide A

Provided By

JEOL Database JEOL Logo

Description

rufesolide A is found in Piptocoma rufescens. rufesolide A was first documented in 2012 (Ren, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212101103D          

 59 60  0  0  0  0            999 V2000
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   -2.1052   -1.7109    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -2.2172    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.6118    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -4.4143    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.4950    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -3.8782    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.7711    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -2.3146    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.5429   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.8461   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.3516   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.7926   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.0003   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    2.2022   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.0523   -5.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6039   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    1.2518    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.4610   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    2.1419    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    4.4393   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    4.4533   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    3.8437   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.4175   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.0164   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.4996   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    0.5479   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -0.8490    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0
  5  3  1  0  0  0  0
 14 16  1  6  0  0  0
 11 10  1  0  0  0  0
  8  9  1  0  0  0  0
  3  2  1  0  0  0  0
 14 15  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
  3  4  2  0  0  0  0
  8  7  1  0  0  0  0
  2  1  2  3  0  0  0
  7  6  1  0  0  0  0
 16 17  1  0  0  0  0
 29  6  1  0  0  0  0
 17 18  1  0  0  0  0
 29 21  1  0  0  0  0
 17 19  2  0  0  0  0
  6  5  1  0  0  0  0
 22 23  1  0  0  0  0
 21 20  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 20 14  1  0  0  0  0
 25 27  2  0  0  0  0
 12 14  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
 27 28  1  0  0  0  0
 29  2  1  0  0  0  0
  6 32  1  6  0  0  0
 29 59  1  6  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  8 35  1  6  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
 21 51  1  1  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 27 55  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-7-13(3)20(25)28-17-11-22(6,29-15(5)23)18(24)9-8-12(2)10-16-19(17)14(4)21(26)27-16/h7,12,16-17,19H,4,8-11H2,1-3,5-6H3/b13-7+/t12-,16+,17-,19-,22+/m0/s1

> <INCHI_KEY>
NBYCCWHAEXKHLK-XFENZRGHSA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.475

> <EXACT_MASS>
406.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.426159670355936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxo-dodecahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.8029881319999994

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.773699542217095

> <JCHEM_PKA_STRONGEST_BASIC>
-6.422255759979925

> <JCHEM_POLAR_SURFACE_AREA>
95.97000000000003

> <JCHEM_REFRACTIVITY>
105.20709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxo-octahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
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   -1.5949   -2.4828    1.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3095   -1.8239   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.9280   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.4251   -1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    0.5971   -1.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7362    0.9516   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8620    1.1390   -4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.3253   -3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.4012    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    1.2849    0.9812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3064    1.3531    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.5890   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    3.6380    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.5262   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    3.8814   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    1.3434   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.1040   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0072    1.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1180   -0.3560    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0172    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.3504    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.7109    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6701   -2.6118    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -4.4143    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.4950    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -3.8782    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.7711    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -2.3146    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.5429   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.8461   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.3516   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.7926   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.0003   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    2.2022   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.0523   -5.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6039   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    1.2518    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.4610   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    2.1419    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    4.4393   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    4.4533   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    3.8437   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.4175   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.0164   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.4996   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    0.5479   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -0.8490    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  5  3  1  0
 14 16  1  6
 11 10  1  0
  8  9  1  0
  3  2  1  0
 14 15  1  0
 10  8  1  0
 21 22  1  0
  3  4  2  0
  8  7  1  0
  2  1  2  3
  7  6  1  0
 16 17  1  0
 29  6  1  0
 17 18  1  0
 29 21  1  0
 17 19  2  0
  6  5  1  0
 22 23  1  0
 21 20  1  0
 23 25  1  0
 23 24  2  0
 20 14  1  0
 25 27  2  0
 12 14  1  0
 25 26  1  0
 12 11  1  0
 27 28  1  0
 29  2  1  0
  6 32  1  6
 29 59  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
  8 35  1  6
  7 33  1  0
  7 34  1  0
 21 51  1  1
 20 49  1  0
 20 50  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  1 30  1  0
  1 31  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 27 55  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 56  1  0
 28 57  1  0
 28 58  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       2.759  -0.101   2.570  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.458   0.107   2.806  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.941   0.418   4.152  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.595   0.722   5.131  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.412   0.314   4.100  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.838  -0.222   2.833  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.249  -1.692   3.039  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.595  -2.483   1.759  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.046  -3.899   2.138  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.666  -1.801   0.876  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.309  -1.824  -0.610  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.129  -0.928  -0.967  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.002  -1.425  -1.044  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.336   0.597  -1.176  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.736   0.952  -1.715  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.346   1.108  -2.107  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.275   0.548  -3.346  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.862   1.139  -4.121  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.016  -0.325  -3.774  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.149   1.401   0.146  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.157   1.285   0.981  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.306   1.353   0.113  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.730   2.589  -0.249  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.183   3.638   0.058  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.978   2.526  -1.079  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.530   3.881  -1.417  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.510   1.343  -1.452  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.737   1.104  -2.274  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.310   0.007   1.849  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.118  -0.356   1.579  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.496  -0.017   3.366  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.729   0.350   2.575  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.105  -1.711   3.727  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.447  -2.217   3.577  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.670  -2.612   1.188  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.268  -4.414   2.712  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.249  -4.495   1.242  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.956  -3.878   2.747  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.852  -0.771   1.182  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.628  -2.315   1.002  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.177  -1.543  -1.214  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.060  -2.846  -0.921  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.011   0.352  -2.588  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.514   0.793  -0.961  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.776   2.000  -2.032  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.970   2.202  -3.889  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.651   1.052  -5.191  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.784   0.604  -3.885  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.016   1.252   0.793  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.205   2.461  -0.147  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.175   2.142   1.671  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.815   4.439  -2.030  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.722   4.453  -0.502  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.471   3.844  -1.968  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.019   0.418  -1.151  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.215   2.016  -2.634  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.478   0.500  -3.149  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.472   0.548  -1.684  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.488  -0.849   1.202  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   29                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    7   29    5   32                                             
CONECT    7    8    6   33   34                                             
CONECT    8    9   10    7   35                                             
CONECT    9    8   36   37   38                                             
CONECT   10   11    8   39   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14   16   15   20   12                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   46   47   48                                             
CONECT   19   17                                                            
CONECT   20   21   14   49   50                                             
CONECT   21   22   29   20   51                                             
CONECT   22   21   23                                                       
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   27   26                                                  
CONECT   26   25   52   53   54                                             
CONECT   27   25   28   55                                                  
CONECT   28   27   56   57   58                                             
CONECT   29    6   21    2   59                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   26                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
    2.7592   -0.1011    2.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.1067    2.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    0.4179    4.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    0.7219    5.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.3137    4.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382   -0.2218    2.8326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2486   -1.6923    3.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949   -2.4828    1.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0459   -3.8993    2.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660   -1.8010    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -1.8239   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.9280   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -1.4251   -1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    0.5971   -1.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7362    0.9516   -1.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.1083   -2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    0.5482   -3.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    1.1390   -4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -0.3253   -3.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    1.4012    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    1.2849    0.9812 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3064    1.3531    0.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.5890   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    3.6380    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784    2.5262   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    3.8814   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    1.3434   -1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    1.1040   -2.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104    0.0072    1.8490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1180   -0.3560    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0172    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.3504    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1052   -1.7109    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -2.2172    3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -2.6118    1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -4.4143    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -4.4950    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -3.8782    2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522   -0.7711    1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278   -2.3146    1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.5429   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598   -2.8461   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0115    0.3516   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5139    0.7926   -0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    2.0003   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    2.2022   -3.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511    1.0523   -5.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.6039   -3.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0158    1.2518    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.4610   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754    2.1419    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    4.4393   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    4.4533   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    3.8437   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190    0.4175   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2146    2.0164   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775    0.4996   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4717    0.5479   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -0.8490    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0
  5  3  1  0
 14 16  1  6
 11 10  1  0
  8  9  1  0
  3  2  1  0
 14 15  1  0
 10  8  1  0
 21 22  1  0
  3  4  2  0
  8  7  1  0
  2  1  2  3
  7  6  1  0
 16 17  1  0
 29  6  1  0
 17 18  1  0
 29 21  1  0
 17 19  2  0
  6  5  1  0
 22 23  1  0
 21 20  1  0
 23 25  1  0
 23 24  2  0
 20 14  1  0
 25 27  2  0
 12 14  1  0
 25 26  1  0
 12 11  1  0
 27 28  1  0
 29  2  1  0
  6 32  1  6
 29 59  1  6
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
  8 35  1  6
  7 33  1  0
  7 34  1  0
 21 51  1  1
 20 49  1  0
 20 50  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
  1 30  1  0
  1 31  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 27 55  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₇

Average Mass

406.4750 Da

Monoisotopic Mass

406.19915 Da

IUPAC Name

(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxo-dodecahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

(3aS,4S,6R,10S,11aR)-6-(acetyloxy)-6,10-dimethyl-3-methylidene-2,7-dioxo-octahydrocyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

[H]C([H])=C1C(=O)O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]12[H]

InChI Identifier

InChI=1S/C22H30O7/c1-7-13(3)20(25)28-17-11-22(6,29-15(5)23)18(24)9-8-12(2)10-16-19(17)14(4)21(26)27-16/h7,12,16-17,19H,4,8-11H2,1-3,5-6H3/b13-7+/t12-,16+,17-,19-,22+/m0/s1

InChI Key

NBYCCWHAEXKHLK-XFENZRGHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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
Piptocoma rufescens	JEOL database	Ren, Y., et al, Tetrahedron 68, 2671 (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	1.63	ALOGPS
logP	3.8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.21 m³·mol⁻¹	ChemAxon
Polarizability	42.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ren, Y., et al. (2012). Ren, Y., et al, Tetrahedron 68, 2671 (2012). Tetrahedron.

Showing NP-Card for rufesolide A (NP0041206)

MOL for NP0041206 (rufesolide A)

3D MOL for NP0041206 (rufesolide A)

3D SDF for NP0041206 (rufesolide A)

3D-SDF for NP0041206 (rufesolide A)

PDB for NP0041206 (rufesolide A)

3D PDB for NP0041206 (rufesolide A)

SMILES for NP0041206 (rufesolide A)

INCHI for NP0041206 (rufesolide A)

Structure for NP0041206 (rufesolide A)

3D Structure for NP0041206 (rufesolide A)