NP-MRD: Showing NP-Card for 2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid (NP0249134)

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Record Information

Version

2.0

Created at

2022-09-07 11:36:29 UTC

Updated at

2022-09-07 11:36:29 UTC

NP-MRD ID

NP0249134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid

Description

2-{2,15-Dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,8-dien-14-yl}propanoic acid belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 2-{2,15-Dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,8-dien-14-yl}propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261502172D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   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  1  0  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -5.1685    0.0996    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475    0.2936    0.9479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2013   -0.8426    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340   -0.6589    2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -2.1438    1.3679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170    0.5083   -0.3736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2004   -0.6540   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.1229   -1.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9929   -0.5614   -0.6316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4591   -0.6036   -0.7634 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9822    0.0300   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    0.3629   -2.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.0662   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -0.1430   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.4444   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -0.2385   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500   -1.0426    1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.1940    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -0.0132    0.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0843    1.2323    1.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911   -0.1296    0.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4446    1.0359    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    1.3713    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    2.1763    1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707    0.7913   -0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3541    1.7303   -1.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3839   -0.8579    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476    0.9443    0.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822    0.1758    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.2646    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -2.8319    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5384    1.4150   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.3030   -2.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -1.4695   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -2.2354   -1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -0.7795   -2.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.1445    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.7046   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    0.2166   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    0.8262   -2.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8128   -0.0842   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.5437    2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827   -2.0856    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.3043    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -2.1190    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546    1.1105    1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5674    1.3385    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.1384    0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -0.9900    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    0.9708    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    1.9693    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    2.1826   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    1.3750   -2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166    2.6199   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
  2  3  1  0
  3  5  1  0
  3  4  2  0
 25  6  1  0
 25  9  1  0
 21 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  6 32  1  6
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  1
 10 38  1  6
 11 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 22 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
  5 31  1  0
M  END


  Mrv1533004261502172D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 O   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  1  0  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CC(=O)C12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h4-5,10,12,15-18H,6-9,11H2,1-3H3,(H,25,26)

> <INCHI_KEY>
GKYNTHGILUMXQI-UHFFFAOYSA-N

> <FORMULA>
C22H28O4

> <MOLECULAR_WEIGHT>
356.462

> <EXACT_MASS>
356.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06861945982944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.5213616213333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.355659272722814

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.524311403198201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.776192966972009

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
100.11359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.676  -4.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    3    6   23                                             
CONECT   23   22                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl}propanoate	Generator
2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoate	Generator

Chemical Formula

C₂₂H₂₈O₄

Average Mass

356.4620 Da

Monoisotopic Mass

356.19876 Da

IUPAC Name

2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid

Traditional Name

2-{2,15-dimethyl-5,16-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CC(=O)C12C)C(O)=O

InChI Identifier

InChI=1S/C22H28O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h4-5,10,12,15-18H,6-9,11H2,1-3H3,(H,25,26)

InChI Key

GKYNTHGILUMXQI-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Oxosteroid
12-oxosteroid
Cyclohexenone
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	2.93	ALOGPS
logP	3.52	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	39.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid (NP0249134)

MOL for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

3D MOL for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

3D SDF for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

3D-SDF for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

PDB for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

3D PDB for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

SMILES for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

INCHI for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

Structure for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)

3D Structure for NP0249134 (2-{9a,11a-dimethyl-7,11-dioxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl}propanoic acid)