NP-MRD: Showing NP-Card for (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate (NP0214202)

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Record Information

Version

2.0

Created at

2022-09-05 13:26:04 UTC

Updated at

2022-09-05 13:26:04 UTC

NP-MRD ID

NP0214202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

Description

(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate is found in Xestospongia testudinaria. Based on a literature review very few articles have been published on (1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215262D          

 51 54  0  0  1  0            999 V2000
    6.3695   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320   -1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5445   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070   -1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8220   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.1041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243   -0.5521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6397   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566    1.9110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1435    2.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    3.5249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3089    4.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2759    4.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605    4.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0713    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8559    4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1543    1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3805    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8220   -0.8492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6290   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052215262D          

 51 54  0  0  1  0            999 V2000
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    7.6070   -2.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  7  5  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  1  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCC#CC#C\C=C\CCCCC#C\C=C\Br

> <INCHI_IDENTIFIER>
InChI=1S/C48H67BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41-,42+,43-,44+,45+,47+,48-/m1/s1

> <INCHI_KEY>
PJYRWJAPQIUDJF-CZGSTBIKSA-N

> <FORMULA>
C48H67BrO2

> <MOLECULAR_WEIGHT>
755.966

> <EXACT_MASS>
754.432444

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
91.63062202833467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

> <JCHEM_LOGP>
14.321706705333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04255562740159

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
223.80250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.890  -6.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.660  -5.498   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.890  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.580  -2.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.350  -1.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.040  -2.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.134  -4.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.670  -3.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.670  -2.061   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.525  -1.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.061  -1.506   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.916  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.237   1.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.092   2.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.412   3.567   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.268   4.598   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.588   6.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.053   6.580   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.556   7.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.236   8.641   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.381   9.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.845   9.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.310   8.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.775   8.244   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.239   7.768   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.704   7.292   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.848   8.322   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.313   7.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.457   8.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.922   8.401   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.066   9.431   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.531   8.956   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.996   8.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.460   8.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -20.605   9.034   0.000  0.00  0.00           C+0
HETATM   37 Br   UNK     0     -22.069   8.558   0.000  0.00  0.00          Br+0
HETATM   38  C   UNK     0       2.877   4.043   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.021   3.013   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.701   1.506   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.166   1.982   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.846   0.476   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.310   0.952   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.455  -0.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.134  -1.585   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.641  -1.265   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.200  -5.498   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.970  -6.832   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.510  -6.832   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.970  -4.165   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.510  -4.165   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   45                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   45                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   16   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   14   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   11   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   10    7   46                                             
CONECT   46   45                                                            
CONECT   47    2   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-Ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoic acid	Generator

Chemical Formula

C₄₈H₆₇BrO₂

Average Mass

755.9660 Da

Monoisotopic Mass

754.43244 Da

IUPAC Name

(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

Traditional Name

(1S,2R,5R,10S,11S,14R,15R)-14-[(2R)-6-ethyl-5-methylideneoctan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9E,17E)-18-bromooctadeca-9,17-dien-5,7,15-triynoate

CAS Registry Number

Not Available

SMILES

CCC(CC)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCC#CC#C\C=C\CCCCC#C\C=C\Br

InChI Identifier

InChI=1S/C48H67BrO2/c1-7-39(8-2)37(3)25-26-38(4)43-29-30-44-42-28-27-40-36-41(31-33-47(40,5)45(42)32-34-48(43,44)6)51-46(50)24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-35-49/h9-10,23,27,35,38-39,41-45H,3,7-8,11,13,15,17,20,22,24-26,28-34,36H2,1-2,4-6H3/b10-9+,35-23+/t38-,41-,42+,43-,44+,45+,47+,48-/m1/s1

InChI Key

PJYRWJAPQIUDJF-CZGSTBIKSA-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
Xestospongia testudinaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Vinyl bromide
Vinyl halide
Haloalkene
Bromoalkene
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	14.32	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	223.8 m³·mol⁻¹	ChemAxon
Polarizability	91.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

163035671

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate (NP0214202)

MOL for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

3D MOL for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

3D SDF for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

3D-SDF for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

PDB for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

3D PDB for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

SMILES for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

INCHI for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

Structure for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)

3D Structure for NP0214202 ((1r,3as,3bs,7r,9ar,9bs,11ar)-1-[(2r)-6-ethyl-5-methylideneoctan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl (9e,17e)-18-bromooctadeca-9,17-dien-5,7,15-triynoate)