NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate (NP0277728)

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Record Information

Version

2.0

Created at

2022-09-09 02:30:20 UTC

Updated at

2022-09-09 02:30:21 UTC

NP-MRD ID

NP0277728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate

Description

(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl furan-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate is found in Celastrus angulatus. Based on a literature review very few articles have been published on (1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-8-yl furan-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204302D          

 52 56  0  0  1  0            999 V2000
    3.3219    6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    4.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5431    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    4.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102    2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7278    2.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536    2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3220    2.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1025    0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -1.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4211   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3017    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2413    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    3.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 24 25  1  6  0  0  0
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 30 31  1  1  0  0  0
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 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 30 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  6  0  0  0
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 46 47  1  0  0  0  0
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 29 48  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

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  1  2  1  0
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 48 49  1  0
 49 50  1  0
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 29 30  1  0
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 38 37  1  0
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 15 16  1  0
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 24  9  1  0
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 39  9  1  0
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  2 57  1  0
  3 58  1  1
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 13 66  1  0
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 29 84  1  6
 48 93  1  6
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 51 95  1  0
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 30 85  1  1
 38 88  1  0
 36 87  1  0
 35 86  1  0
 39 89  1  6
 47 92  1  0
 45 91  1  0
 44 90  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
M  END


  Mrv1652309092204302D          

 52 56  0  0  1  0            999 V2000
    3.3219    6.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    4.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5431    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6834    3.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609    4.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440    3.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3220    2.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1025    0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4211   -0.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3017    2.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    2.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    2.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    3.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207    4.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423    4.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005    3.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5962    3.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    4.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    5.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    5.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2156    1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0553    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    3.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 26  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 38  2  0  0  0  0
 30 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  2  0  0  0  0
 29 48  1  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0277728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O16/c1-9-18(2)30(40)46-17-35-27(48-20(4)38)24(47-19(3)37)14-34(8,43)36(35)28(49-21(5)39)25(33(6,7)52-36)26(50-31(41)22-10-12-44-15-22)29(35)51-32(42)23-11-13-45-16-23/h10-13,15-16,18,24-29,43H,9,14,17H2,1-8H3/t18-,24+,25-,26-,27+,28-,29+,34+,35+,36+/m1/s1

> <INCHI_KEY>
XVZIBJCJWVZVHE-YSCMOSBRSA-N

> <FORMULA>
C36H44O16

> <MOLECULAR_WEIGHT>
732.732

> <EXACT_MASS>
732.262935337

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.88271962574632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl furan-3-carboxylate

> <JCHEM_LOGP>
2.7868524313333323

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642504678516

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7655180734106986

> <JCHEM_POLAR_SURFACE_AREA>
213.54

> <JCHEM_REFRACTIVITY>
171.51929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       6.201  11.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.991  10.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.399   9.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.880   9.958   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.009   7.406   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.834   7.570   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.375   5.709   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.379   4.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.092   3.901   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.447   4.917   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.255   6.509   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.068   4.820   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.791   0.834   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.037  -0.283   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.646  -0.167   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.047  -1.877   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.653  -1.399   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.117  -1.246   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.572  -0.256   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.240   1.158   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.430   4.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.045   4.778   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.401   3.911   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.450   6.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.772   7.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.878   8.862   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.239   8.141   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.974   6.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.113   5.927   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.290   7.191   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.407   8.259   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.050   8.689   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.467   9.294   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.330  10.828   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.172  11.171   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.962   9.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.402   3.529   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.103   5.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.450   6.592   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.502   5.733   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   39                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21    9   25   48                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   48                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
CONECT   39   30    9   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
CONECT   48   29   24   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-Tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0,]dodecan-8-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₆

Average Mass

732.7320 Da

Monoisotopic Mass

732.26294 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)C(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](C[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)[C@@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C36H44O16/c1-9-18(2)30(40)46-17-35-27(48-20(4)38)24(47-19(3)37)14-34(8,43)36(35)28(49-21(5)39)25(33(6,7)52-36)26(50-31(41)22-10-12-44-15-22)29(35)51-32(42)23-11-13-45-16-23/h10-13,15-16,18,24-29,43H,9,14,17H2,1-8H3/t18-,24+,25-,26-,27+,28-,29+,34+,35+,36+/m1/s1

InChI Key

XVZIBJCJWVZVHE-YSCMOSBRSA-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
Celastrus angulatus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Furan
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.79	ChemAxon
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	213.54 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	171.52 m³·mol⁻¹	ChemAxon
Polarizability	71.88 Å³	ChemAxon
Number of Rings	5	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

162930369

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate (NP0277728)

MOL for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D MOL for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D SDF for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D-SDF for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

PDB for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D PDB for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

SMILES for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

INCHI for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

Structure for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)

3D Structure for NP0277728 ((1s,2s,4s,5r,6s,7r,8r,9r,12r)-4,5,12-tris(acetyloxy)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-({[(2r)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-8-yl furan-3-carboxylate)