NP-MRD: Showing NP-Card for 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol (NP0289581)

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Record Information

Version

2.0

Created at

2022-09-09 19:50:40 UTC

Updated at

2022-09-09 19:50:40 UTC

NP-MRD ID

NP0289581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol

Description

AC1NB2XH belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol is found in Sarcococca hookeriana and Sarcococca ruscifolia. AC1NB2XH is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161504052D          

 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
    7.7019   -0.3836    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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  1  0  0  0  0
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
    5.3441   -0.6651   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -0.5677    0.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9089   -0.7115   -0.6831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8554    0.4049   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7096   -1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.5801   -1.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7322   -0.5348   -1.3148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3882    0.6809   -1.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    1.5963   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    1.0277    0.2634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0821    1.4886    0.5390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1156    2.8627    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424    0.8746   -0.4384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3347    1.2571   -0.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813   -0.6159   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -1.1801   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.4653    0.3339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9164   -0.8389    1.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -0.8837    0.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2886   -0.1922    1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -1.0437    0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5598   -1.1666   -0.3507 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4999   -2.7099   -0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    0.7439    0.7818 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.9115    1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    1.4867    1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1686   -0.9920    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203   -1.4569   -1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2758   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.3917    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.5867   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.1614   -2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3935    1.3141   -1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    1.5950   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.9197   -2.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081   -1.2561   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.4051   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    0.4207   -2.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    1.2657   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    2.4804   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9406    2.1039   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    1.3884    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3082    1.2114    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9179    3.3129    1.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8522    1.3064   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    1.7347    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5666   -0.9859   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5247   -1.0033    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -2.2378   -0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -1.2543   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.2548    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.0406    2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2107   -1.6042    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.9855    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591   -0.1691    2.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123    0.7972    0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.7037    1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5879   -2.0535    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -3.2771    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -2.9810   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -2.9629   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106    0.2864    2.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501    1.9677    1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2817    0.7753    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778    1.2085    2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984    2.5721    1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462    1.5343    0.7357 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
  2 24  1  0
 24 25  1  0
 24 26  1  0
 22  3  1  0
 22  6  1  0
 19  7  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  1
  3 31  1  6
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  6
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  1
 11 43  1  1
 12 44  1  0
 13 45  1  6
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  1
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
M  END


  Mrv1533004161504052D          

 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
    7.7019   -0.3836    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 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  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CCC4C(O)C(O)CCC4(C)C3CCC12C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3

> <INCHI_KEY>
QTNGLMWAVBOBLJ-UHFFFAOYSA-N

> <FORMULA>
C23H41NO2

> <MOLECULAR_WEIGHT>
363.586

> <EXACT_MASS>
363.313729564

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
44.837444927200536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6-diol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.4912337896666665

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.229215468333145

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.75506961552314

> <JCHEM_PKA_STRONGEST_BASIC>
10.300144553624342

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
106.94609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-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  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+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  N   UNK     0       3.257  -5.652   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+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   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    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

Not Available

Chemical Formula

C₂₃H₄₁NO₂

Average Mass

363.5860 Da

Monoisotopic Mass

363.31373 Da

IUPAC Name

14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6-diol

Traditional Name

14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6-diol

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CCC4C(O)C(O)CCC4(C)C3CCC12C)N(C)C

InChI Identifier

InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3

InChI Key

QTNGLMWAVBOBLJ-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

Species Name	Source	Reference
Sarcococca hookeriana	LOTUS Database	35616633
Sarcococca ruscifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

22-azasteroid
Progestogin-skeleton
Steroidal alkaloid
Pregnane-type alkaloid
3-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
Azasteroid
Alkaloid or derivatives
Cyclic alcohol
1,2-diol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
Organonitrogen compound
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	3.47	ALOGPS
logP	3.49	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.76	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	106.95 m³·mol⁻¹	ChemAxon
Polarizability	44.84 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

4486611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol (NP0289581)

MOL for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

3D MOL for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

3D SDF for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

3D-SDF for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

PDB for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

3D PDB for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

SMILES for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

INCHI for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

Structure for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)

3D Structure for NP0289581 (1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthrene-6,7-diol)