NP-MRD: Showing NP-Card for (1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate (NP0260828)

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Record Information

Version

2.0

Created at

2022-09-08 03:05:47 UTC

Updated at

2022-09-08 03:05:47 UTC

NP-MRD ID

NP0260828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205052D          

 57 63  0  0  1  0            999 V2000
    5.4033    4.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    4.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6029    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863    3.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    3.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    2.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7055    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    1.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2808    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    1.8269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3705    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    2.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324    2.1298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0050    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    3.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770    3.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3901    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236    1.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4466    0.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3476    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1781   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2029    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.1340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1110   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2525   -0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -1.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4707    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    0.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    1.9640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4106    2.6136    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  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  6  0  0  0
 12 14  1  0  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  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
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 12 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 38 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 36 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  6  0  0  0
  6 56  1  0  0  0  0
 10 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END

     RDKit          2D

107113  0  0  0  0  0  0  0  0999 V2000
    0.4635    9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    7.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2500    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    1.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2006    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 50100  1  6
 53101  1  0
 53102  1  0
 53103  1  0
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 29 82  1  0
 27 81  1  0
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 18 72  1  0
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 18 74  1  0
M  END


  Mrv1652309082205052D          

 57 63  0  0  1  0            999 V2000
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    5.2863    3.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4263    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6929    1.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2808    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3476    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617    2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5348    0.5837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1781   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2029    0.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.1340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1110   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9260    0.5727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2525   -0.1850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7451    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3984   -1.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4707    0.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2112    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    0.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425    1.3336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9192    1.9640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4106    2.6136    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  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  6  0  0  0
 12 14  1  0  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
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 25 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  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
 30 36  1  0  0  0  0
 36 37  1  6  0  0  0
 12 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 38 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 36 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  6  0  0  0
  6 56  1  0  0  0  0
 10 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0260828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C2(C)C[C@]34O[C@]5(C)O[C@@]6(C[C@](C)([C@@H](CC(=O)OC)[C@](O5)([C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@H]6[C@@]14C)C(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O17/c1-19(2)29(47)52-32-39-25(15-27(45)49-11)33(6,28(46)23-12-13-50-16-23)17-37(53-21(4)42)30(39)35(8)24(14-26(44)48-10)34(7)18-38(35,56-36(9,55-37)57-39)40(32,54-22(5)43)31(34)51-20(3)41/h12-13,16,19,24-25,30-32H,14-15,17-18H2,1-11H3/t24-,25+,30?,31-,32-,33+,34?,35+,36-,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
CRCAIKGIYLUGRM-NJZXQFPVSA-N

> <FORMULA>
C40H50O17

> <MOLECULAR_WEIGHT>
802.823

> <EXACT_MASS>
802.30480015

> <ALOGPS_LOGP>
2.75

> <ALOGPS_LOGS>
-3.25

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      10.086   8.984   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.701   8.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.592   6.774   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.868   5.911   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.207   6.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.098   4.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.784   3.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.129   4.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.026   4.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.894   2.467   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.991   2.396   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.953   3.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.292   4.801   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.653   4.715   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.167   3.976   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.743   5.456   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.248   5.828   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.179   4.721   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.824   7.309   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.595   3.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.911   2.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.834   1.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.649   3.276   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.302   4.776   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.747   2.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.040   1.113   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.568   0.924   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.220   2.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.094   3.370   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.865   1.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.199  -0.299   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.664  -0.417   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206   0.854   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.002  -1.805   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.538  -1.923   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.492   1.163   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.979   1.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.866   0.250   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.807  -1.289   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.445  -2.007   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.142  -1.187   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.387  -3.546   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.690  -4.366   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.025  -4.265   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.329   1.069   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.938  -0.345   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.468  -0.525   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.724   0.366   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.077  -1.939   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.933   1.571   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.212   0.714   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.594   1.392   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.698   2.929   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.873   0.535   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.373   2.489   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.449   3.666   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.500   4.879   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9   50                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   45   56                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   37                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20   55                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   21   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   30   37   38   55                                             
CONECT   37   36   12                                                       
CONECT   38   36   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   38   10   46   50                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45    7   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   36   15   56                                                  
CONECT   56   55    6   10   57                                             
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₁₇

Average Mass

802.8230 Da

Monoisotopic Mass

802.30480 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C2(C)C[C@]34O[C@]5(C)O[C@@]6(C[C@](C)([C@@H](CC(=O)OC)[C@](O5)([C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O)[C@H]6[C@@]14C)C(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C40H50O17/c1-19(2)29(47)52-32-39-25(15-27(45)49-11)33(6,28(46)23-12-13-50-16-23)17-37(53-21(4)42)30(39)35(8)24(14-26(44)48-10)34(7)18-38(35,56-36(9,55-37)57-39)40(32,54-22(5)43)31(34)51-20(3)41/h12-13,16,19,24-25,30-32H,14-15,17-18H2,1-11H3/t24-,25+,30?,31-,32-,33+,34?,35+,36-,37+,38+,39+,40-/m0/s1

InChI Key

CRCAIKGIYLUGRM-NJZXQFPVSA-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
Pseudocedrela kotschyi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate (NP0260828)

MOL for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D MOL for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D SDF for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D-SDF for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

PDB for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D PDB for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

SMILES for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

INCHI for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

Structure for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)

3D Structure for NP0260828 ((1r,2r,3r,4s,6s,7s,8r,10r,12r,14r,15r,18s)-6,7,12-tris(acetyloxy)-14-(furan-3-carbonyl)-4,15-bis(2-methoxy-2-oxoethyl)-3,5,10,14-tetramethyl-9,11,16-trioxahexacyclo[8.5.1.1¹,⁷.1⁵,⁸.0²,¹².0³,⁸]octadecan-18-yl 2-methylpropanoate)