NP-MRD: Showing NP-Card for methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0206339)

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Record Information

Version

2.0

Created at

2022-09-05 02:33:24 UTC

Updated at

2022-09-05 02:33:24 UTC

NP-MRD ID

NP0206339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate

Description

CHEMBL3582099 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate is found in Cipadessa cinerascens. Based on a literature review very few articles have been published on CHEMBL3582099.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204332D          

 44 48  0  0  1  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0347   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5898    0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3175   -0.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25  2  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
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    0.6891    1.8085    0.0061 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5012    1.1981    0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189    1.2423    1.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.5624    0.0059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3392    1.6085   -0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.0905    1.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1688    1.1743    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.8143    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2492   -1.2563    1.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3 47  1  6
  1 45  1  0
  1 46  1  0
  7 48  1  0
  7 49  1  0
  7 50  1  0
M  END


  Mrv1652309052204332D          

 44 48  0  0  1  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3828    0.2159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    2.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063    1.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2854    3.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0347   -2.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898    0.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219   -2.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451   -2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25  2  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0206339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)C[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O13/c1-13-22-23(37)29(6)18(10-19(34)39-8)28(4,5)11-17(40-14(2)32)25(29)44-31(13)12-21(36)42-24(16-9-20(35)43-27(16)38)30(31,7)26(22)41-15(3)33/h9,17-18,20,22,24-26,35H,1,10-12H2,2-8H3/t17-,18-,20-,22-,24-,25-,26-,29-,30+,31-/m0/s1

> <INCHI_KEY>
QEONDWGUVMACPI-PWLCZKCNSA-N

> <FORMULA>
C31H38O13

> <MOLECULAR_WEIGHT>
618.632

> <EXACT_MASS>
618.231241284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.492011992285484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,3R,4S,7S,8R,10R,11S,12S,13R)-4,11-bis(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_LOGP>
1.5918880006666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.143618242334245

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.533539795395724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168190119617933

> <JCHEM_POLAR_SURFACE_AREA>
178.03

> <JCHEM_REFRACTIVITY>
145.6238

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,3R,4S,7S,8R,10R,11S,12S,13R)-4,11-bis(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.118   0.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.687   0.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.007  -1.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.662  -0.779   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.528  -2.053   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.520   0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.181  -0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.048   0.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.645  -1.017   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.173  -1.210   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.104   0.017   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.769  -2.629   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.297  -2.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.979   1.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.025   0.500   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.273   2.464   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.382   3.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.854   3.242   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.257   4.662   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.730   4.855   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.799   3.628   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.133   6.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.923   2.016   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.373   2.460   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.979   1.471   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.339   2.965   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.804   3.313   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.337   4.781   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.763   2.153   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.234   0.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.211  -0.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.543  -1.994   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.215  -2.774   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.065  -4.307   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.937  -1.752   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.321  -0.340   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.101   0.988   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.771   0.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.775  -0.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.326  -1.149   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.469  -2.428   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.148  -3.810   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.684  -3.913   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.290  -5.089   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    2   26   38                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   31   37                                                  
CONECT   37   36                                                            
CONECT   38   30   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₁₃

Average Mass

618.6320 Da

Monoisotopic Mass

618.23124 Da

IUPAC Name

methyl 2-[(1S,3R,4S,7S,8R,10R,11S,12S,13R)-4,11-bis(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

methyl [(1S,3R,4S,7S,8R,10R,11S,12S,13R)-4,11-bis(acetyloxy)-13-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-7-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)C[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=C[C@@H](O)OC5=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H](C4=C)C(=O)[C@]12C

InChI Identifier

InChI=1S/C31H38O13/c1-13-22-23(37)29(6)18(10-19(34)39-8)28(4,5)11-17(40-14(2)32)25(29)44-31(13)12-21(36)42-24(16-9-20(35)43-27(16)38)30(31,7)26(22)41-15(3)33/h9,17-18,20,22,24-26,35H,1,10-12H2,2-8H3/t17-,18-,20-,22-,24-,25-,26-,29-,30+,31-/m0/s1

InChI Key

QEONDWGUVMACPI-PWLCZKCNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cipadessa cinerascens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
2-furanone
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Methyl ester
Enoate ester
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.59	ChemAxon
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	178.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.62 m³·mol⁻¹	ChemAxon
Polarizability	60.49 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	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

58859344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179346

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate (NP0206339)

MOL for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D MOL for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D SDF for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D-SDF for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

PDB for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D PDB for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

SMILES for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

INCHI for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

Structure for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)

3D Structure for NP0206339 (methyl 2-[(1s,3r,4s,7s,8r,10r,11s,12s,13r)-4,11-bis(acetyloxy)-13-[(5s)-5-hydroxy-2-oxo-5h-furan-3-yl]-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-7-yl]acetate)