NP-MRD: Showing NP-Card for 1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate (NP0211231)

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Record Information

Version

2.0

Created at

2022-09-05 09:24:45 UTC

Updated at

2022-09-05 09:24:46 UTC

NP-MRD ID

NP0211231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate

Description

14-(6-Ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate 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. 1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate is found in Xestospongia testudinaria. 14-(6-Ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502092D          

 51 54  0  0  0  0            999 V2000
  -10.4984    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914    5.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1394    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2013    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3324    5.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0775    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7804    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214    4.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2788    5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7550    3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  3  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
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   -9.9360   -0.0393    1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2317   -0.4825   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -0.6577   -2.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -0.3205   -0.9633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6309    0.0288   -1.0336 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7233    1.1942   -1.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934    1.1599   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.4885   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    0.7280    0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5322    0.3277    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    1.1958    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648   -0.3247   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -1.7726    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816   -2.5133   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2379   -1.9062    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -1.9552    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   -1.3495    2.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667   -0.8530    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7054   -0.2731    3.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0268    0.9640    2.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1907    1.7872    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7981   -1.2235    1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9136   -2.4529    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.7500   -3.3907    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 97  1  0
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 32 93  1  0
 32 94  1  0
 35 95  1  0
 36 96  1  0
M  END


  Mrv1533004171502092D          

 51 54  0  0  0  0            999 V2000
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   -9.3943    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2013    4.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  3  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0211231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CC)C(=C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCCCCC#CC=CCCCCC#CC=CBr

> <INCHI_IDENTIFIER>
InChI=1S/C48H71BrO2/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,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3

> <INCHI_KEY>
OGACQKIAHFIJBZ-UHFFFAOYSA-N

> <FORMULA>
C48H71BrO2

> <MOLECULAR_WEIGHT>
759.998

> <EXACT_MASS>
758.463745

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
91.2676019219823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(6-ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
14.737000040666668

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198590808192

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
224.4411

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.80e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(6-ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -19.597  10.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.091  10.433   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.060   9.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.536   7.824   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.042   7.504   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.554   9.609   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.078  11.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.523   8.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.017   8.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.987   7.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.462   6.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.480   7.960   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.854   9.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.322   9.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.743   6.304   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   51 Br   UNK     0      24.006   6.160   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   15   30                                             
CONECT   30   29                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Value	Source
14-(6-Ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoic acid	Generator
14-(6-Ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoic acid	Generator

Chemical Formula

C₄₈H₇₁BrO₂

Average Mass

759.9980 Da

Monoisotopic Mass

758.46374 Da

IUPAC Name

14-(6-ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate

Traditional Name

14-(6-ethyl-5-methylideneoctan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl 18-bromooctadeca-9,17-dien-7,15-diynoate

CAS Registry Number

Not Available

SMILES

CCC(CC)C(=C)CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)CCCCCC#CC=CCCCCC#CC=CBr

InChI Identifier

InChI=1S/C48H71BrO2/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,3,7-8,11,13,15-18,20,22,24-26,28-34,36H2,1-2,4-6H3

InChI Key

OGACQKIAHFIJBZ-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
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	10.13	ALOGPS
logP	14.74	ChemAxon
logS	-7	ALOGPS
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	22	ChemAxon
Refractivity	224.44 m³·mol⁻¹	ChemAxon
Polarizability	91.27 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

73109127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate (NP0211231)

MOL for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

3D MOL for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

3D SDF for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

3D-SDF for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

PDB for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

3D PDB for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

SMILES for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

INCHI for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

Structure for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)

3D Structure for NP0211231 (1-(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 18-bromooctadeca-9,17-dien-7,15-diynoate)