NP-MRD: Showing NP-Card for [(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate (NP0292071)

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Record Information

Version

2.0

Created at

2022-09-09 23:25:43 UTC

Updated at

2022-09-09 23:25:44 UTC

NP-MRD ID

NP0292071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate

Description

[(9AS,10R)-2,9beta-Dimethyl-2beta-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3beta,9a-methano-1-benzoxepin]-5beta,6beta,7beta,8alpha,10-pentol pentaacetate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). [(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate is found in Euonymus sachalinensis. Based on a literature review very few articles have been published on [(9aS,10R)-2,9beta-Dimethyl-2beta-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3beta,9a-methano-1-benzoxepin]-5beta,6beta,7beta,8alpha,10-pentol pentaacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201252D          

 50 53  0  0  1  0            999 V2000
    5.7971    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    1.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.4748    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
    2.3779   -1.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.0026    0.0000 O   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
    2.1271   -0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.4416    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  2  0  0  0  0  0  0  0  0  0
    0.1211    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9585    1.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7011    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1882    2.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1100    1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817    1.5760    0.0000 O   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
    4.2665   -0.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -2.1607    0.0000 O   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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
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 15 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
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 14 22  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
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 18 63  1  0
 18 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
M  END


  Mrv1652309102201252D          

 50 53  0  0  1  0            999 V2000
    5.7971    0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8326    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    1.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -0.4748    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
    2.3779   -1.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458   -2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -3.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.0026    0.0000 O   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
    2.1271   -0.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.4416    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  2  0  0  0  0  0  0  0  0  0
    0.1211    0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    2.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    2.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345    3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262    5.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5986    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445    4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7011    2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1882    2.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546    4.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    3.9161    0.0000 O   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
    5.1100    1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7817    1.5760    0.0000 O   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
    4.2665   -0.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -1.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9423   -1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -2.1607    0.0000 O   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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  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
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0292071

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O16/c1-16-26(45-18(3)36)27(46-19(4)37)30(49-22(7)40)33(15-43-17(2)35)29(48-21(6)39)25(41)24-28(47-20(5)38)34(16,33)50-32(24,8)14-44-31(42)23-12-10-9-11-13-23/h9-13,16,24,26-30H,14-15H2,1-8H3/t16-,24-,26-,27+,28-,29-,30+,32+,33-,34-/m1/s1

> <INCHI_KEY>
DHLFYSNOCHUPMP-ZIBOQDOISA-N

> <FORMULA>
C34H40O16

> <MOLECULAR_WEIGHT>
704.678

> <EXACT_MASS>
704.231635208

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.10419671379273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4S,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

> <JCHEM_LOGP>
0.9555894786666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.81876437368824

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639141722158678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253069596988618

> <JCHEM_POLAR_SURFACE_AREA>
210.39999999999995

> <JCHEM_REFRACTIVITY>
161.85010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.821   1.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.021   1.170   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.312   2.757   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.138  -0.215   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.535  -0.886   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       4.439  -3.076   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.006  -4.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.746  -6.306   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.713  -5.849   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.221  -0.827   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.669  -1.872   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.971  -0.338   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.228  -0.969   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.747  -2.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.515  -0.824   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.226   1.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.871   3.285   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.541   4.877   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.913   5.553   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.451   5.175   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.624   7.070   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.791   8.076   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.503   9.589   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.049  10.096   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.117   9.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.830   7.577   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.042   4.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.818   4.503   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.672   6.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.635   7.479   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.883   7.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.539   2.106   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.018   3.056   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.647   4.527   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.659   2.942   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.964  -1.516   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.455  -2.541   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.092  -2.393   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.142  -4.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   46                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    6   21   34                                             
CONECT   21   20   22                                                       
CONECT   22   21   14   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41    6   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
[(9AS,10R)-2,9b-dimethyl-2b-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3b,9a-methano-1-benzoxepin]-5b,6b,7b,8a,10-pentol pentaacetate	Generator
[(9AS,10R)-2,9b-dimethyl-2b-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3b,9a-methano-1-benzoxepin]-5b,6b,7b,8a,10-pentol pentaacetic acid	Generator
[(9AS,10R)-2,9beta-dimethyl-2beta-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3beta,9a-methano-1-benzoxepin]-5beta,6beta,7beta,8alpha,10-pentol pentaacetic acid	Generator
[(9AS,10R)-2,9β-dimethyl-2β-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3β,9a-methano-1-benzoxepin]-5β,6β,7β,8α,10-pentol pentaacetate	Generator
[(9AS,10R)-2,9β-dimethyl-2β-(benzoyloxymethyl)-4-oxo-5abeta-(acetyloxymethyl)octahydro-2H-3β,9a-methano-1-benzoxepin]-5β,6β,7β,8α,10-pentol pentaacetic acid	Generator

Chemical Formula

C₃₄H₄₀O₁₆

Average Mass

704.6780 Da

Monoisotopic Mass

704.23164 Da

IUPAC Name

[(1S,2R,3R,4S,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

Traditional Name

[(1S,2R,3R,4S,5R,6S,7S,9R,10R,12R)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-10-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H40O16/c1-16-26(45-18(3)36)27(46-19(4)37)30(49-22(7)40)33(15-43-17(2)35)29(48-21(6)39)25(41)24-28(47-20(5)38)34(16,33)50-32(24,8)14-44-31(42)23-12-10-9-11-13-23/h9-13,16,24,26-30H,14-15H2,1-8H3/t16-,24-,26-,27+,28-,29-,30+,32+,33-,34-/m1/s1

InChI Key

DHLFYSNOCHUPMP-ZIBOQDOISA-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 sachalinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Alpha-acyloxy ketone
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Monosaccharide
Tetrahydrofuran
Carboxylic acid ester
Ketone
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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	0.96	ChemAxon
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	210.4 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	161.85 m³·mol⁻¹	ChemAxon
Polarizability	68.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8434687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10259204

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate (NP0292071)

MOL for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D MOL for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D SDF for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D-SDF for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

PDB for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D PDB for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

SMILES for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

INCHI for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

Structure for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)

3D Structure for NP0292071 ([(1s,2r,3r,4s,5r,6s,7s,9r,10r,12r)-3,4,5,7,12-pentakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10-dimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-10-yl]methyl benzoate)