NP-MRD: Showing NP-Card for dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (NP0291460)

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Record Information

Version

1.0

Created at

2022-09-09 22:34:01 UTC

Updated at

2022-09-09 22:34:01 UTC

NP-MRD ID

NP0291460

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

Description

Dimethylamino (4aR,10aS)-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is found in Chamaecyparis pisifera. Based on a literature review very few articles have been published on dimethylamino (4aR,10aS)-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200342D          

 27 29  0  0  1  0            999 V2000
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.4455   -1.7902    2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.4623    1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.9291    0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.6823    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164   -0.1441    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.1556   -1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296   -0.1040   -1.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -0.6418   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298   -0.9153   -1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -0.5177   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165   -0.1309   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2279    0.7305   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1397    1.0894   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    1.4094   -0.3083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1480    2.2365    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.7520   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9803    3.6264   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502    2.4768    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    1.1410    2.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.2942    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    0.1450    0.4189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4989   -1.0352   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -2.0013   -0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.1643    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -2.2563   -0.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -3.4787    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490   -2.0483   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -2.6060    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -2.1920    3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.9024    3.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.8904    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    0.1278   -2.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364   -1.9867   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622   -1.0964   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0166   -0.7218   -2.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.5520   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631    0.8617   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    0.0240   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0347   -0.6766    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.6667   -2.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0674   -3.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    0.3249   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    2.0345   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    2.0704   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984    1.2565    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749    1.1923   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    2.6602   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990    3.8382   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344    3.6678   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    4.3786    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692    3.0890    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    2.9658    1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946    0.6148    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.3546    3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136   -0.7175    2.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    0.7834    2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8813   -4.2723   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1053   -3.8683    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -3.3313    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1599   -0.9710   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -2.5626   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236   -2.4902    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8  3  1  0
 21  5  1  0
 21 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  6
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
M  END


  Mrv1652309102200342D          

 27 29  0  0  1  0            999 V2000
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291460

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(CC[C@H]3C(C)(C)CCC[C@]23C(=O)ON(C)C)C=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H35NO3/c1-15(2)17-13-16-9-10-20-22(3,4)11-8-12-23(20,21(25)27-24(5)6)18(16)14-19(17)26-7/h13-15,20H,8-12H2,1-7H3/t20-,23-/m0/s1

> <INCHI_KEY>
NMBHVPJYBQZBIC-REWPJTCUSA-N

> <FORMULA>
C23H35NO3

> <MOLECULAR_WEIGHT>
373.537

> <EXACT_MASS>
373.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87929119056135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethylamino (4aR,10aS)-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate

> <JCHEM_LOGP>
5.382605909666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0600903535761454

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
108.87299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
dimethylamino (4aR,10aS)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.890   3.009   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.874   3.437   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       3.644   4.771   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    5   14   22                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Value	Source
Dimethylamino (4ar,10as)-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid	Generator

Chemical Formula

C₂₃H₃₅NO₃

Average Mass

373.5370 Da

Monoisotopic Mass

373.26169 Da

IUPAC Name

dimethylamino (4aR,10aS)-6-methoxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylate

Traditional Name

dimethylamino (4aR,10aS)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(CC[C@H]3C(C)(C)CCC[C@]23C(=O)ON(C)C)C=C1C(C)C

InChI Identifier

InChI=1S/C23H35NO3/c1-15(2)17-13-16-9-10-20-22(3,4)11-8-12-23(20,21(25)27-24(5)6)18(16)14-19(17)26-7/h13-15,20H,8-12H2,1-7H3/t20-,23-/m0/s1

InChI Key

NMBHVPJYBQZBIC-REWPJTCUSA-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
Chamaecyparis pisifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
1-naphthalenecarboxylic acid or derivatives
Tetralin
Anisole
Alkyl aryl ether
Benzenoid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.38	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.87 m³·mol⁻¹	ChemAxon
Polarizability	43.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

162942710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (NP0291460)

MOL for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

3D MOL for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

3D SDF for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

3D-SDF for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

PDB for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

3D PDB for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

SMILES for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

INCHI for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

Structure for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)

3D Structure for NP0291460 (dimethylamino (4ar,10as)-7-isopropyl-6-methoxy-1,1-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate)