NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0218077)

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Record Information

Version

2.0

Created at

2022-09-05 18:37:19 UTC

Updated at

2022-09-05 18:37:19 UTC

NP-MRD ID

NP0218077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-5beta,6beta,7beta,9alpha,10-pentol 5,6,7-tribenzoate 10-acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Euonymus nanoides. Based on a literature review very few articles have been published on (3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-5beta,6beta,7beta,9alpha,10-pentol 5,6,7-tribenzoate 10-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220372D          

 52 57  0  0  1  0            999 V2000
    4.4261    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5204   -1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -3.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9657   -2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  6  5  1  6  0  0  0
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  9 10  2  0  0  0  0
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 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
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 19 24  1  0  0  0  0
  6 24  1  0  0  0  0
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 29 30  1  6  0  0  0
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 29 32  1  0  0  0  0
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 33 34  1  6  0  0  0
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 49 50  2  0  0  0  0
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 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END

     RDKit          3D

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  9 11  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 24  6  1  0
 42 37  1  0
 52 47  1  0
 16 11  1  0
 43  6  1  0
 26 18  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
  7 58  1  1
 17 64  1  0
 17 65  1  0
 18 66  1  6
 19 67  1  1
 22 68  1  0
 22 69  1  0
 22 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 38 84  1  0
 39 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  6
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
 52 94  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
M  END


  Mrv1652309052220372D          

 52 57  0  0  1  0            999 V2000
    4.4261    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7810    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435   -0.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5204   -1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -3.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8418   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0705   -0.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9567   -1.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -0.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3624    2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0276    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    2.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3737    1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    2.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7133    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004    1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4741    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607    0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2597   -0.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008   -1.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3178   -3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -3.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -3.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657   -2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
  6 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12[C@@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O12/c1-24(41)47-23-39-31(50-35(44)27-17-11-7-12-18-27)21-29-32(48-25(2)42)40(39,52-37(29,3)4)38(5,46)22-30(49-34(43)26-15-9-6-10-16-26)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3/t29-,30+,31-,32-,33+,38+,39-,40+/m1/s1

> <INCHI_KEY>
QSKZIAFIRDJUOW-PRZNIKFLSA-N

> <FORMULA>
C40H42O12

> <MOLECULAR_WEIGHT>
714.764

> <EXACT_MASS>
714.267626792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44310023756863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6R,7R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
5.245144084333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668911506818706

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381018106917498

> <JCHEM_POLAR_SURFACE_AREA>
160.96

> <JCHEM_REFRACTIVITY>
183.2083999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6R,7R,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <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       8.262   2.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.924   1.272   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.616   1.444   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.295  -0.185   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.694  -0.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.705  -3.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.019  -4.759   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.115  -6.412   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.511  -4.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.925  -6.120   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.398  -6.324   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.542  -5.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.045  -3.681   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.571  -3.477   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.865  -0.436   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.229  -1.997   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.653  -3.529   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.557  -1.354   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.654   3.072   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.214   1.415   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.410   4.138   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.751   4.575   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.385   2.218   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.474   3.475   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.341   5.110   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.897   2.696   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.880   3.882   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.398   3.625   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.934   2.181   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.952   0.995   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.433   1.253   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.951  -1.408   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.244  -2.559   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.828  -2.751   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.798  -4.113   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.060  -4.996   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.926  -6.530   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.531  -7.181   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.269  -6.299   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.403  -4.764   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24   43                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    6   25   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   33    6   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-5b,6b,7b,9a,10-pentol 5,6,7-tribenzoate 10-acetate	Generator
(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-5b,6b,7b,9a,10-pentol 5,6,7-tribenzoic acid 10-acetic acid	Generator
(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-5beta,6beta,7beta,9alpha,10-pentol 5,6,7-tribenzoic acid 10-acetic acid	Generator
(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-5β,6β,7β,9α,10-pentol 5,6,7-tribenzoate 10-acetate	Generator
(3R,10R)-2,2,9-Trimethyl-5abeta-(acetoxymethyl)-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-5β,6β,7β,9α,10-pentol 5,6,7-tribenzoic acid 10-acetic acid	Generator

Chemical Formula

C₄₀H₄₂O₁₂

Average Mass

714.7640 Da

Monoisotopic Mass

714.26763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12[C@@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C40H42O12/c1-24(41)47-23-39-31(50-35(44)27-17-11-7-12-18-27)21-29-32(48-25(2)42)40(39,52-37(29,3)4)38(5,46)22-30(49-34(43)26-15-9-6-10-16-26)33(39)51-36(45)28-19-13-8-14-20-28/h6-20,29-33,46H,21-23H2,1-5H3/t29-,30+,31-,32-,33+,38+,39-,40+/m1/s1

InChI Key

QSKZIAFIRDJUOW-PRZNIKFLSA-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
Euonymus nanoides	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
Agarofuran
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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

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

101265217

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,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0218077)

MOL for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0218077 ((1s,2s,4s,5r,6r,7r,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(benzoyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)