NP-MRD: Showing NP-Card for (2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate (NP0265666)

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Record Information

Version

2.0

Created at

2022-09-08 09:44:03 UTC

Updated at

2022-09-08 09:44:03 UTC

NP-MRD ID

NP0265666

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082211442D          

 49 55  0  0  1  0            999 V2000
    4.6440   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  2  1  2  3
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  5  6  1  0
  4 21  1  0
 41 22  1  0
 25 23  1  0
 34 28  1  0
 35 34  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 18 73  1  0
 18 74  1  0
 17 71  1  0
 17 72  1  0
 16 69  1  0
 16 70  1  0
 15 67  1  0
 15 68  1  0
 14 65  1  0
 14 66  1  0
 13 63  1  0
 13 64  1  0
 12 61  1  0
 12 62  1  0
 11 59  1  0
 11 60  1  0
 10 58  1  0
  9 57  1  0
  8 56  1  0
  7 55  1  0
 21 78  1  6
 22 79  1  6
 23 80  1  1
 26 81  1  0
 26 82  1  0
 27 83  1  0
 28 84  1  6
 31 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 40 93  1  6
 39 92  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 43 94  1  1
 44 95  1  0
 44 96  1  0
 44 97  1  0
 45 98  1  6
 48 99  1  0
 48100  1  0
 48101  1  0
  3 52  1  0
  3 53  1  0
  3 54  1  0
  1 50  1  0
  1 51  1  0
M  END


  Mrv1652309082211442D          

 49 55  0  0  1  0            999 V2000
    4.6440   -0.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5439   -1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8369    0.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369    1.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0441    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0454    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -0.9633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050   -1.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1839   -0.7438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4802   -0.3133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2799    0.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779    0.5054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5244    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    1.0957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7790    1.9019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    2.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1302    3.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    2.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    1.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    1.0132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2962    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414    2.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.3200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1007   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210   -2.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987   -1.5119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2708   -2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -3.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 21 20  1  6  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 30 33  1  0  0  0  0
 34 33  1  1  0  0  0
 28 34  1  0  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  1  0  0  0  0
 37 39  2  0  0  0  0
 40 39  1  1  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  4 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
M  END
> <DATABASE_ID>
NP0265666

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC=C\C=C/C12O[C@@H]3[C@H]4[C@@H]5O[C@@]5(CO)[C@H]5O[C@](C)(O)O[C@@]55[C@@H](C=C(C)C5=O)C4(O1)[C@@H](C)[C@H](OC(C)=O)[C@@]3(O2)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-35-45-31-27-30-34(21-39,44-30)32-38(47-33(7,42)46-32)26(20-23(4)28(38)41)37(27,49-35)24(5)29(43-25(6)40)36(31,48-35)22(2)3/h16-20,24,26-27,29-32,39,42H,2,8-15,21H2,1,3-7H3/b17-16+,19-18-/t24-,26-,27+,29-,30-,31+,32+,33-,34+,35?,36-,37?,38+/m0/s1

> <INCHI_KEY>
XMFYGTCNCCVDGI-HZVDCMJASA-N

> <FORMULA>
C38H52O11

> <MOLECULAR_WEIGHT>
684.823

> <EXACT_MASS>
684.350962494

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.72144868501834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,8S,10R,11R,13S,14R,15R,19S,20S,21S)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1E,3E)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0^{1,14}.0^{2,6}.0^{6,10}.0^{11,13}.0^{15,19}]docos-3-en-20-yl acetate

> <JCHEM_LOGP>
6.608486959333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.198123652920248

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.564462413340495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1500745429146697

> <JCHEM_POLAR_SURFACE_AREA>
142.51000000000002

> <JCHEM_REFRACTIVITY>
179.23690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,8S,10R,11R,13S,14R,15R,19S,20S,21S)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1E,3E)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0^{1,14}.0^{2,6}.0^{6,10}.0^{11,13}.0^{15,19}]docos-3-en-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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       8.669  -0.807   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.187  -1.562   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.482  -2.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.250  -1.483   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.296   0.098   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.755   0.037   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.600   1.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.309   3.236   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.482   5.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.482   6.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.816   7.683   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.149   6.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.483   7.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.817   6.913   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.150   7.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.484   6.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.818   7.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.151   6.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.485   7.683   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.286  -1.798   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.183  -2.346   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.210  -1.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.896  -0.585   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.523   0.014   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.705   0.943   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.979   1.466   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.588   1.281   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.781   2.045   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.454   3.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.784   4.326   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.976   5.795   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.363   5.450   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.762   3.435   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.314   1.891   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.286   3.085   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.117   4.951   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.722   2.529   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.281   3.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.637   0.992   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.148   0.597   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.921  -0.766   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.421   0.259   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.126  -2.973   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.213  -4.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.598  -2.822   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.106  -4.538   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.445  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.710  -7.232   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.455  -7.454   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21   45                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   20   42                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20    6   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   25                                                       
CONECT   25   24   23   26   28                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   28   35   40                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34   41                                                  
CONECT   41   40   22   42   43                                             
CONECT   42   41    6                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    4   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₁₁

Average Mass

684.8230 Da

Monoisotopic Mass

684.35096 Da

IUPAC Name

(2S,6S,8S,10R,11R,13S,14R,15R,19S,20S,21S)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1E,3E)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0^{1,14}.0^{2,6}.0^{6,10}.0^{11,13}.0^{15,19}]docos-3-en-20-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC=C\C=C/C12O[C@@H]3[C@H]4[C@@H]5O[C@@]5(CO)[C@H]5O[C@](C)(O)O[C@@]55[C@@H](C=C(C)C5=O)C4(O1)[C@@H](C)[C@H](OC(C)=O)[C@@]3(O2)C(C)=C

InChI Identifier

InChI=1S/C38H52O11/c1-8-9-10-11-12-13-14-15-16-17-18-19-35-45-31-27-30-34(21-39,44-30)32-38(47-33(7,42)46-32)26(20-23(4)28(38)41)37(27,49-35)24(5)29(43-25(6)40)36(31,48-35)22(2)3/h16-20,24,26-27,29-32,39,42H,2,8-15,21H2,1,3-7H3/b17-16+,19-18-/t24-,26-,27+,29-,30-,31+,32+,33-,34+,35?,36-,37?,38+/m0/s1

InChI Key

XMFYGTCNCCVDGI-HZVDCMJASA-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

Not Available

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	6.61	ChemAxon
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.51 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.24 m³·mol⁻¹	ChemAxon
Polarizability	75.72 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

LOTUS database [Link]

MOL for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

3D MOL for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

3D SDF for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

3D-SDF for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

PDB for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

3D PDB for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

SMILES for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

INCHI for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

Structure for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)

3D Structure for NP0265666 ((2s,6s,8s,10r,11r,13s,14r,15r,19s,20s,21s)-8-hydroxy-11-(hydroxymethyl)-4,8,21-trimethyl-5-oxo-19-(prop-1-en-2-yl)-17-[(1e,3e)-trideca-1,3-dien-1-yl]-7,9,12,16,18,22-hexaoxaheptacyclo[15.4.1.0¹,¹⁴.0²,⁶.0⁶,¹⁰.0¹¹,¹³.0¹⁵,¹⁹]docos-3-en-20-yl acetate)