NP-MRD: Showing NP-Card for 3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one (NP0224939)

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Record Information

Version

2.0

Created at

2022-09-06 03:30:43 UTC

Updated at

2022-09-06 03:30:43 UTC

NP-MRD ID

NP0224939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one

Description

3-[2-(2,4B,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one is found in Ceriops tagal. 3-[2-(2,4B,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004161508252D          

 42 47  0  0  0  0            999 V2000
   -5.9060    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END


  Mrv1533004161508252D          

 42 47  0  0  0  0            999 V2000
   -5.9060    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243   -0.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5923    2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8170    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913    0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -2.3106    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
  2  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
  7  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  7 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  2  0  0  0  0
 29 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C3CCC(C)(C=C3CCC12)C(=O)CC1=CC2C3(C)CCC(C)(CC3CCC2(C)C(=C)C1=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-10-36(5)20-21-39(8)29(25-36)14-19-38(7)26(2)34(42)28(22-32(38)39)23-33(41)37(6)18-15-30-27(24-37)12-13-31-35(3,4)16-11-17-40(30,31)9/h10,22,24,29-32H,1-2,11-21,23,25H2,3-9H3

> <INCHI_KEY>
CZXDAISNLIWUGZ-UHFFFAOYSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.902

> <EXACT_MASS>
570.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.44175677747066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-one

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
10.263418305333335

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223412904272747

> <JCHEM_PKA_STRONGEST_BASIC>
-5.555636353996717

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
176.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

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     -11.025   1.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.485   1.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.752  -0.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.752   2.785   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.572   3.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.125   3.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.858   1.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.678   2.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.411   1.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.231   2.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.784   1.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.516   0.151   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.069   0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.696  -0.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.143  -0.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.323  -1.302   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.770  -0.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.037   0.741   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.746  -1.183   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.516  -2.516   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.206  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -6.517   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.206  -6.517   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.746  -3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.121  -4.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2    7                                                  
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27   32                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   41                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   24   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   22   40                                                  
CONECT   40   39                                                            
CONECT   41   29   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₂

Average Mass

570.9020 Da

Monoisotopic Mass

570.44368 Da

IUPAC Name

3-[2-(2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-one

Traditional Name

3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C3CCC(C)(C=C3CCC12)C(=O)CC1=CC2C3(C)CCC(C)(CC3CCC2(C)C(=C)C1=O)C=C

InChI Identifier

InChI=1S/C40H58O2/c1-10-36(5)20-21-39(8)29(25-36)14-19-38(7)26(2)34(42)28(22-32(38)39)23-33(41)37(6)18-15-30-27(24-37)12-13-31-35(3,4)16-11-17-40(30,31)9/h10,22,24,29-32H,1-2,11-21,23,25H2,3-9H3

InChI Key

CZXDAISNLIWUGZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ceriops tagal	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
Oxosteroid
Steroid
Hydrophenanthrene
Phenanthrene
O-quinomethane
Quinomethane
Cyclohexenone
Ketone
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	7.16	ALOGPS
logP	10.26	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	176.55 m³·mol⁻¹	ChemAxon
Polarizability	69.44 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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 3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one (NP0224939)

MOL for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

3D MOL for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

3D SDF for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

3D-SDF for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

PDB for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

3D PDB for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

SMILES for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

INCHI for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

Structure for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)

3D Structure for NP0224939 (3-[2-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2-oxoethyl]-7-ethenyl-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4ah-phenanthren-2-one)