NP-MRD: Showing NP-Card for (1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate (NP0315745)

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Record Information

Version

2.0

Created at

2022-09-11 14:31:49 UTC

Updated at

2022-09-11 14:31:50 UTC

NP-MRD ID

NP0315745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112216312D          

 42 47  0  0  1  0            999 V2000
    4.9929    5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4218    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    3.8216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4009    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    2.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    3.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7547    3.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    2.8693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4236    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    3.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    3.8776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5427    6.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    6.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    7.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1392    4.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5677    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8584    3.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7447    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.7716    0.0000 C   0  0  1  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
  5  4  1  1  0  0  0
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  6  7  2  0  0  0  0
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  8 10  1  0  0  0  0
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  5 32  1  0  0  0  0
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  6 38  1  0  0  0  0
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 22 41  1  1  0  0  0
 42 41  1  6  0  0  0
 18 42  1  0  0  0  0
 12 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112216312D          

 42 47  0  0  1  0            999 V2000
    4.9929    5.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    5.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8597    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6261    3.8690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4071    2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4236    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7884    5.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    5.9475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5427    6.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    6.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    7.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496    6.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7067    5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788    5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    4.2432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8431    4.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8223    5.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584    3.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8625    2.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457    2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305    4.9349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7447    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    4.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.7716    0.0000 C   0  0  1  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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 24 39  1  0  0  0  0
 20 39  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 22 41  1  1  0  0  0
 42 41  1  6  0  0  0
 18 42  1  0  0  0  0
 12 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C2=CC(=O)OC[C@@]34CC[C@](C)(O)[C@H]5C[C@]6(O)[C@@H](C[C@@H](OC(=O)C=CCC[C@@]1(OCC2)C(C)=O)[C@]36C)O[C@@H]45

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O11/c1-17(32)30-9-6-5-7-23(34)41-21-14-22-31(37)15-20-26(42-22)29(28(21,31)4,11-10-27(20,3)36)16-38-24(35)13-19(8-12-39-30)25(30)40-18(2)33/h5,7,13,20-22,25-26,36-37H,6,8-12,14-16H2,1-4H3/t20-,21+,22+,25+,26+,27-,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
UPHJDFQLLYYANZ-QCOHAWOHSA-N

> <FORMULA>
C31H40O11

> <MOLECULAR_WEIGHT>
588.65

> <EXACT_MASS>
588.257062108

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.69474975176601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,10S,19R,22S,23S,24R,26R,29R)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1^{3,26}.1^{10,14}.0^{2,19}.0^{19,24}]nonacosa-6,14-dien-29-yl acetate

> <JCHEM_LOGP>
1.1472561686666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.332812696116061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.221374415876495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9293999483814783

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
145.9725

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,10S,19R,22S,23S,24R,26R,29R)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1^{3,26}.1^{10,14}.0^{2,19}.0^{19,24}]nonacosa-6,14-dien-29-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       9.320  10.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.649   9.451   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.987  10.214   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.641   7.911   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.970   7.134   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.948   5.544   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.601   4.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.071   4.291   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.932   2.757   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.614   4.968   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.279   5.957   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.902   7.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.275   6.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.493   4.914   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.126   5.356   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.657   3.889   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.657   5.819   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.713   7.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.263   8.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.617   9.735   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.266  11.234   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.655   9.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.072  10.821   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.558  11.102   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.613  12.403   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.221  12.662   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.188  14.202   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.799  12.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.293  11.945   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.519  10.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.214   9.512   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.326   7.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.640   8.724   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.993   7.988   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.602  10.263   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.669   7.108   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.677   5.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.339   4.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.470   9.212   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.990   8.963   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.214   7.911   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.783   7.040   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   32                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   39   42                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   42                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   39                                             
CONECT   21   20                                                            
CONECT   22   20   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    5   33   36                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   32   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    6                                                       
CONECT   39   24   20   12   40                                             
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   18   12                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₁

Average Mass

588.6500 Da

Monoisotopic Mass

588.25706 Da

IUPAC Name

(1R,2S,3R,10S,19R,22S,23S,24R,26R,29R)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1^{3,26}.1^{10,14}.0^{2,19}.0^{19,24}]nonacosa-6,14-dien-29-yl acetate

Traditional Name

(1R,2S,3R,10S,19R,22S,23S,24R,26R,29R)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1^{3,26}.1^{10,14}.0^{2,19}.0^{19,24}]nonacosa-6,14-dien-29-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C2=CC(=O)OC[C@@]34CC[C@](C)(O)[C@H]5C[C@]6(O)[C@@H](C[C@@H](OC(=O)C=CCC[C@@]1(OCC2)C(C)=O)[C@]36C)O[C@@H]45

InChI Identifier

InChI=1S/C31H40O11/c1-17(32)30-9-6-5-7-23(34)41-21-14-22-31(37)15-20-26(42-22)29(28(21,31)4,11-10-27(20,3)36)16-38-24(35)13-19(8-12-39-30)25(30)40-18(2)33/h5,7,13,20-22,25-26,36-37H,6,8-12,14-16H2,1-4H3/t20-,21+,22+,25+,26+,27-,28+,29-,30+,31+/m0/s1

InChI Key

UPHJDFQLLYYANZ-QCOHAWOHSA-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
Myrothecium roridum	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
logP	1.15	ChemAxon
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.97 m³·mol⁻¹	ChemAxon
Polarizability	59.69 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate (NP0315745)

MOL for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

3D MOL for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

3D SDF for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

3D-SDF for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

PDB for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

3D PDB for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

SMILES for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

INCHI for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

Structure for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)

3D Structure for NP0315745 ((1r,2s,3r,10s,19r,22s,23s,24r,26r,29r)-10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.1³,²⁶.1¹⁰,¹⁴.0²,¹⁹.0¹⁹,²⁴]nonacosa-6,14-dien-29-yl acetate)