NP-MRD: Showing NP-Card for 1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0186866)

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Record Information

Version

2.0

Created at

2022-09-04 02:51:08 UTC

Updated at

2022-09-04 02:51:08 UTC

NP-MRD ID

NP0186866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

14-(5,6-Dimethylhept-3-en-2-yl)-8-[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-8-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-5-one belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Calvatia cyathiformis. 14-(5,6-Dimethylhept-3-en-2-yl)-8-[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-8-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,9-dien-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508332D          

 58 65  0  0  0  0            999 V2000
    1.6318   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554    0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9824   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3165   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4090    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6642    4.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738    5.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    5.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1893    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0968   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 57 58  1  0  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
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    0.1263   -3.1276    0.4929 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8222   -2.1442   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0186866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C=CC(C)C1CCC2C3=CC(C4C=C5C6CCC(C(C)C=CC(C)C(C)C)C6(C)CCC5C5(C)CCC(=O)C=C45)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C56H82O2/c1-33(2)35(5)13-15-37(7)45-17-19-47-43-31-41(51-29-39(57)21-25-55(51,11)49(43)23-27-53(45,47)9)42-32-44-48-20-18-46(38(8)16-14-36(6)34(3)4)54(48,10)28-24-50(44)56(12)26-22-40(58)30-52(42)56/h13-16,29-38,41-42,45-50H,17-28H2,1-12H3

> <INCHI_KEY>
NJOULSMNFZEZLC-UHFFFAOYSA-N

> <FORMULA>
C56H82O2

> <MOLECULAR_WEIGHT>
787.27

> <EXACT_MASS>
786.63148188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.83011202239396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-8-[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-8-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

> <ALOGPS_LOGP>
9.07

> <JCHEM_LOGP>
13.620480834

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.727147033618245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902145135871681

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
250.2536000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-8-[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-8-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.046  -0.068   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.572  -0.279   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.517   0.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.152  -1.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207  -2.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.677  -1.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.258  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.783  -3.553   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.364  -4.979   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.728  -2.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.300  -0.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.575   0.006   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.791  -0.939   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.307  -0.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.830   0.781   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.346   1.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.869   2.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.877   3.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.400   5.126   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.407   6.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.868   6.353   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.440   7.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.714   8.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.764  10.236   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.122  10.962   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.457  11.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.507  12.588   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.199  13.401   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.841  12.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.249  14.940   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.941  15.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.607  15.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.930   7.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.299   9.247   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.446   8.023   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.439   6.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.916   5.397   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.908   4.220   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.432   5.668   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.424   4.491   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.417   3.313   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.894   1.865   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.887   0.688   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.378   1.594   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.385   2.771   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.339  -0.126   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.855   0.146   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.847  -1.032   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      20.363  -0.761   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      18.324  -2.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.808  -2.751   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.816  -1.574   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.292  -3.022   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.300  -1.845   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.776  -3.293   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.260  -3.564   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.268  -2.387   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.596  -3.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   57                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   46                                                  
CONECT   17   16   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   23   20   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   19   38                                                  
CONECT   38   37   39   40   45                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   17   38                                                  
CONECT   46   16   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   46   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   14   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   10   13   58                                             
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₈₂O₂

Average Mass

787.2700 Da

Monoisotopic Mass

786.63148 Da

IUPAC Name

14-(5,6-dimethylhept-3-en-2-yl)-8-[14-(5,6-dimethylhept-3-en-2-yl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-8-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,9-dien-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3=CC(C4C=C5C6CCC(C(C)C=CC(C)C(C)C)C6(C)CCC5C5(C)CCC(=O)C=C45)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C56H82O2/c1-33(2)35(5)13-15-37(7)45-17-19-47-43-31-41(51-29-39(57)21-25-55(51,11)49(43)23-27-53(45,47)9)42-32-44-48-20-18-46(38(8)16-14-36(6)34(3)4)54(48,10)28-24-50(44)56(12)26-22-40(58)30-52(42)56/h13-16,29-38,41-42,45-50H,17-28H2,1-12H3

InChI Key

NJOULSMNFZEZLC-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
Calvatia cyathiformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Ergosterol-skeleton
Ergostane-skeleton
3-oxo-delta-7-steroid
3-oxosteroid
Oxosteroid
Steroid
Delta-7-steroid
Cyclohexenone
Ketone
Cyclic ketone
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	9.07	ALOGPS
logP	13.62	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	19.73	ChemAxon
pKa (Strongest Basic)	-4.9	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	9	ChemAxon
Refractivity	250.25 m³·mol⁻¹	ChemAxon
Polarizability	97.83 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	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 1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0186866)

MOL for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0186866 (1-(5,6-dimethylhept-3-en-2-yl)-5-[1-(5,6-dimethylhept-3-en-2-yl)-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-5-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)