NP-MRD: Showing NP-Card for 13-Dehydroxyindaconintine (NP0137897)

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Record Information

Version

2.0

Created at

2022-05-31 16:38:14 UTC

Updated at

2022-05-31 16:38:15 UTC

NP-MRD ID

NP0137897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Dehydroxyindaconintine

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218382D          

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M  END

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M  END


  Mrv1652305312218382D          

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    4.9747    2.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    1.4022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7568    2.0450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6637    0.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    1.7397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6421    0.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6299    2.6240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    3.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9183    3.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    4.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    4.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5171    4.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9644    5.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7884    5.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    0.1335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7958    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    0.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7689    1.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978   -0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5487   -1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -0.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1648   -0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968    0.2552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2826    0.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    1.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2710    2.0029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    0.8485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3960   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358   -0.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7065   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.2321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2732    2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    2.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    2.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5279    0.4279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8688    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008    0.3940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7787   -0.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -1.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 35  1  1  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  1  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 37 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]3([H])[C@]([H])([C@@]1([H])OC(=O)C1=CC=CC=C1)[C@@](C[C@]2([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]2([H])[C@]33C1([H])N(CC)C[C@]2(COC)[C@]([H])(O)C[C@]3([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)23(37)14-24(41-5)34-21-13-20-22(40-4)15-33(44-18(2)36,26(30(34)35)28(42-6)29(32)34)25(21)27(20)43-31(38)19-11-9-8-10-12-19/h8-12,20-30,37H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24-,25+,26-,27-,28-,29+,30?,32-,33+,34-/m0/s1

> <INCHI_KEY>
YYJZWLOTQILZLS-AMTHTJLUSA-N

> <FORMULA>
C34H47NO9

> <MOLECULAR_WEIGHT>
613.748

> <EXACT_MASS>
613.325082097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
19.095146585992477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_LOGP>
0.9581621359999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.494665134211456

> <JCHEM_PKA_STRONGEST_BASIC>
10.154307971156545

> <JCHEM_POLAR_SURFACE_AREA>
112.99000000000001

> <JCHEM_REFRACTIVITY>
159.4657

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      12.157   3.906   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      11.049   2.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.286   3.828   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.978   2.617   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       7.013   3.817   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       9.086   1.772   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.572   1.370   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      10.117   3.247   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      10.532   1.764   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      10.509   4.898   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.376   6.242   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.914   6.165   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.673   7.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.135   7.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.432   9.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.267  10.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.805  10.276   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.508   8.906   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.209   0.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.819   0.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.812   1.362   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      12.635   2.663   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      13.432   1.305   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.463   2.499   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.703  -1.424   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.700  -2.688   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.224  -2.466   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.130  -4.119   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.544  -0.268   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       7.774  -1.790   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       5.781   0.476   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0       4.261   0.227   0.000  0.00  0.00           H+0
HETATM   33  O   UNK     0       4.139  -0.641   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.330  -0.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.598   2.285   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0       6.106   3.739   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0       6.495   1.584   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.339  -0.266   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       6.787  -1.740   0.000  0.00  0.00           H+0
HETATM   40  N   UNK     0       5.183  -0.496   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       4.335  -2.448   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.185  -3.712   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.809   0.517   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.960   2.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.243   3.959   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.544   5.447   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.009   5.576   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.852   0.799   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       1.622   1.725   0.000  0.00  0.00           H+0
HETATM   50  O   UNK     0       1.333  -0.230   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.200   1.866   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.855   0.735   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       5.187  -0.768   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       4.845  -1.268   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.394  -2.391   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   37                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    6   20   25   29                                             
CONECT   20   19   21                                                       
CONECT   21   20    2   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   35                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   31   36   37   44                                             
CONECT   36   35                                                            
CONECT   37   35    4   38   52                                             
CONECT   38   37   29   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   35   45   48                                             
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   44   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   37   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₇NO₉

Average Mass

613.7480 Da

Monoisotopic Mass

613.32508 Da

IUPAC Name

(1S,2R,3R,4S,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-14-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]3([H])[C@]([H])([C@@]1([H])OC(=O)C1=CC=CC=C1)[C@@](C[C@]2([H])OC)(OC(C)=O)[C@@]1([H])[C@]([H])(OC)[C@@]2([H])[C@]33C1([H])N(CC)C[C@]2(COC)[C@]([H])(O)C[C@]3([H])OC

InChI Identifier

InChI=1S/C34H47NO9/c1-7-35-16-32(17-39-3)23(37)14-24(41-5)34-21-13-20-22(40-4)15-33(44-18(2)36,26(30(34)35)28(42-6)29(32)34)25(21)27(20)43-31(38)19-11-9-8-10-12-19/h8-12,20-30,37H,7,13-17H2,1-6H3/t20-,21+,22-,23?,24-,25+,26-,27-,28-,29+,30?,32-,33+,34-/m0/s1

InChI Key

YYJZWLOTQILZLS-AMTHTJLUSA-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	0.96	ChemAxon
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.47 m³·mol⁻¹	ChemAxon
Polarizability	19.1 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

Not Available

Showing NP-Card for 13-Dehydroxyindaconintine (NP0137897)

MOL for NP0137897 (13-Dehydroxyindaconintine)

3D MOL for NP0137897 (13-Dehydroxyindaconintine)

3D SDF for NP0137897 (13-Dehydroxyindaconintine)

3D-SDF for NP0137897 (13-Dehydroxyindaconintine)

PDB for NP0137897 (13-Dehydroxyindaconintine)

3D PDB for NP0137897 (13-Dehydroxyindaconintine)

SMILES for NP0137897 (13-Dehydroxyindaconintine)

INCHI for NP0137897 (13-Dehydroxyindaconintine)

Structure for NP0137897 (13-Dehydroxyindaconintine)

3D Structure for NP0137897 (13-Dehydroxyindaconintine)