NP-MRD: Showing NP-Card for (+/-)-11-nor-9-carboxy-delta-9-THC (NP0138953)

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Record Information

Version

2.0

Created at

2022-06-29 19:33:09 UTC

Updated at

2022-06-29 19:33:09 UTC

NP-MRD ID

NP0138953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+/-)-11-nor-9-carboxy-delta-9-THC

Description

11-Nor-9-carboxy-Delta(9)-tetrahydrocannabinol, also known as delta(1)-tetrahydrocannabinol-7-Oic acid or delta-9-11-carboxytetrahydrocannabinol, belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. 11-Nor-9-carboxy-Delta(9)-tetrahydrocannabinol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    6.3890    0.8419    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9050    1.2011    0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1298    0.0312    1.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.1683    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457   -1.0405   -0.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -0.6951   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978    0.6051   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.9670   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    2.2940   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    0.0016   -0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999   -1.3332   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.6799   -0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -2.2538   -0.7651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -2.0068    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -2.5041   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -2.7916    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.5355    0.3186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9249   -0.0913    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    1.3967    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    2.1605   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900    3.5333   -0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    4.1583   -1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    4.1472    0.5649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.5799   -1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    0.2046   -0.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6378    0.0548    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.4548   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0144    1.7464    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    1.6531    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191    2.0218    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -0.2869    2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1171    0.3979    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6241   -1.9991    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057   -1.4975    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.9921   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383   -0.2965   -1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    1.3849   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.9927   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.7239   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580   -1.6795   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.9781   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -3.2424   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.8898    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -2.2324    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -3.8049    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500   -0.2945    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -0.1513   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814   -0.6001    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809    1.4793    1.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621    1.8128    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939    3.8454    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    2.1413   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -0.3386   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 25  1  0
 25 24  1  0
 24 20  2  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 17 14  1  0
 14 15  1  0
 14 16  1  0
 14 13  1  0
 13 11  1  0
 11 12  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
 12  6  1  0
 11 10  1  0
 17 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 25 53  1  6
 24 52  1  0
 19 49  1  0
 19 50  1  0
 18 47  1  0
 18 48  1  0
 17 46  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 12 39  1  0
 23 51  1  0
M  END


  Mrv0541 09051308402D          

 25 27  0  0  0  0            999 V2000
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    8.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 21  1  0  0  0  0
 13 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0138953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

> <INCHI_KEY>
YOVRGSHRZRJTLZ-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.4446

> <EXACT_MASS>
344.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41496591911996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.1358497063333335

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.342581495024502

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.207633759565361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89330845429897

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
98.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-nor-9-Carboxy-THC

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-13         0                                  
HETATM    1  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.992  15.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.012  15.040   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10   15   16                                                       
CONECT   11   14   18                                                       
CONECT   12   14   19                                                       
CONECT   13   15   22   25                                                  
CONECT   14    7   11   12                                                  
CONECT   15    8   10   13                                                  
CONECT   16   10   17   20                                                  
CONECT   17    9   16   21                                                  
CONECT   18   11   20   23                                                  
CONECT   19   12   20   24                                                  
CONECT   20   16   18   19                                                  
CONECT   21    2    3   17   24                                             
CONECT   22   13                                                            
CONECT   23   18                                                            
CONECT   24   19   21                                                       
CONECT   25   13                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
11-Nor-9-carboxy-δ(9)-tetrahydrocannabinol	Generator
THC-11-Oic acid	HMDB
Hexadeutero-11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
delta(1)-Tetrahydrocannabinol-7-Oic acid	HMDB
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol	HMDB
11-Nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
delta(9)-Tetrahydrocannabinol-11-oic-acid	HMDB
delta-9-11-Carboxytetrahydrocannabinol	HMDB
(6AR-trans)-isomer OF 11-nor-delta(9)-tetrahydrocannabinol-9-carboxylic acid	HMDB
Tetrahydrocannabinol-7-Oic acid	HMDB
11-Nor-9-carboxy-THC	MeSH
11-Nor-9-carboxy-delta(9)-tetrahydrocannabinol	MeSH
THC-11-Oate	Generator
1-Hydroxy-6,6-dimethyl-3-pentyl-6H,6ah,7H,8H,10ah-benzo[c]isochromene-9-carboxylate	Generator

Chemical Formula

C₂₁H₂₈O₄

Average Mass

344.4446 Da

Monoisotopic Mass

344.19876 Da

IUPAC Name

1-hydroxy-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-9-carboxylic acid

Traditional Name

11-nor-9-Carboxy-THC

CAS Registry Number

Not Available

SMILES

CCCCCC1=CC(O)=C2C3C=C(CCC3C(C)(C)OC2=C1)C(O)=O

InChI Identifier

InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)

InChI Key

YOVRGSHRZRJTLZ-UHFFFAOYSA-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

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.24	ALOGPS
logP	5.14	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.45 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062770

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

11-nor-9-Carboxy-THC

METLIN ID

Not Available

PubChem Compound

107885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+/-)-11-nor-9-carboxy-delta-9-THC (NP0138953)

MOL for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

3D MOL for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

3D SDF for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

3D-SDF for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

PDB for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

3D PDB for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

SMILES for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

INCHI for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

Structure for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)

3D Structure for NP0138953 ((+/-)-11-nor-9-carboxy-delta-9-THC)