NP-MRD: Showing NP-Card for Bipolarolide H (NP0333791)

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Record Information

Version

2.0

Created at

2024-09-09 10:45:14 UTC

Updated at

2025-12-20 20:41:05 UTC

NP-MRD ID

NP0333791

Natural Product DOI

https://doi.org/10.57994/3269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bipolarolide H

Description

Bipolarolide H belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Based on a literature review very few articles have been published on Bipolarolide H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242313172D          

 37 40  0  0  1  0            999 V2000
    0.7734    1.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9581   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -0.6643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8220   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2947    0.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9501    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626    2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981   -0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -0.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4139   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -1.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1662   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.0860    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
  8 23  1  1  0  0  0
 24  8  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 28  4  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 28 33  1  6  0  0  0
 28 34  1  0  0  0  0
  2 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
M  END


  Mrv2104 05242313172D          

 37 40  0  0  1  0            999 V2000
    0.7734    1.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204   -1.2065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9581   -0.4538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451   -0.6643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8220   -0.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    0.3924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2947    0.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    1.1693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9501    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2277    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    2.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3849    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    1.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6626    2.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143   -1.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    0.1604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981   -0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6783    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086   -0.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4139   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -1.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1662   -2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.3593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3944    0.0860    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
  8 23  1  1  0  0  0
 24  8  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 27  1  0  0  0  0
 28  4  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  6  0  0  0
 28 33  1  6  0  0  0
 28 34  1  0  0  0  0
  2 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
M  END
> <DATABASE_ID>
NP0333791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2(C)C[C@@]3([H])C4=C(CC[C@@]12[H])C(=O)N(CCO)[C@]4([H])C[C@@]3(C)O)[C@@H](C)CC\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO5/c1-16(6-5-7-17(2)25(31)32)18-10-11-26(3)14-21-23-19(8-9-20(18)26)24(30)28(12-13-29)22(23)15-27(21,4)33/h7,16,18,20-22,29,33H,5-6,8-15H2,1-4H3,(H,31,32)/b17-7+/t16-,18+,20-,21-,22+,26+,27+/m0/s1

> <INCHI_KEY>
XYAXZUJYPAAZJA-CTBXZJDXSA-N

> <FORMULA>
C27H41NO5

> <MOLECULAR_WEIGHT>
459.627

> <EXACT_MASS>
459.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9031854929387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6S)-6-[(1S,3R,6R,7S,13R,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,15-dimethyl-11-oxo-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-10(16)-en-6-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
3.0029378436666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.154157947365396

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.532596120674588

> <JCHEM_PKA_STRONGEST_BASIC>
0.29171519311516014

> <JCHEM_POLAR_SURFACE_AREA>
98.07

> <JCHEM_REFRACTIVITY>
128.49149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6S)-6-[(1S,3R,6R,7S,13R,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,15-dimethyl-11-oxo-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-10(16)-en-6-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  O   UNK     0       1.444   2.062   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.125   0.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.879   0.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.835  -1.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.891  -2.252   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.522  -0.847   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       6.431  -2.297   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.551  -1.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.001  -1.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.942  -0.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.074   0.732   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       8.017   1.853   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       9.592   2.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.107   2.459   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.625   3.909   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.140   4.185   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.137   3.011   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.652   3.288   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.649   2.114   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.170   4.738   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.619   1.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.595   3.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.867  -2.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.596   0.299   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.156  -0.248   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       6.539   1.419   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.999   1.464   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.443  -1.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.639  -3.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.153  -3.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.043  -5.139   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.410  -4.492   0.000  0.00  0.00           O+0
HETATM   33  H   UNK     0       1.051  -2.450   0.000  0.00  0.00           H+0
HETATM   34  N   UNK     0       1.386  -0.671   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.142  -0.867   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.075   0.357   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.603   0.161   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7   30                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   23   24                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22   13                                                            
CONECT   23    8                                                            
CONECT   24    8   11   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    3                                                       
CONECT   28    4   29   33   34                                             
CONECT   29   28   30                                                       
CONECT   30   29    5   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28                                                            
CONECT   34   28    2   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₅

Average Mass

459.6270 Da

Monoisotopic Mass

459.29847 Da

IUPAC Name

(2E,6S)-6-[(1S,3R,6R,7S,13R,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,15-dimethyl-11-oxo-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-10(16)-en-6-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,6S)-6-[(1S,3R,6R,7S,13R,15R)-15-hydroxy-12-(2-hydroxyethyl)-3,15-dimethyl-11-oxo-12-azatetracyclo[8.5.1.0^{3,7}.0^{13,16}]hexadec-10(16)-en-6-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@]2(C)C[C@@]3([H])C4=C(CC[C@@]12[H])C(=O)N(CCO)[C@]4([H])C[C@@]3(C)O)[C@@H](C)CC\C=C(/C)C(O)=O

InChI Identifier

InChI=1S/C27H41NO5/c1-16(6-5-7-17(2)25(31)32)18-10-11-26(3)14-21-23-19(8-9-20(18)26)24(30)28(12-13-29)22(23)15-27(21,4)33/h7,16,18,20-22,29,33H,5-6,8-15H2,1-4H3,(H,31,32)/b17-7+/t16-,18+,20-,21-,22+,26+,27+/m0/s1

InChI Key

XYAXZUJYPAAZJA-CTBXZJDXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
1D_NOESY NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	sailesh.maharjan@uit.no	UiT-The Arctic University of Norway	Sailesh Maharjan	2024-09-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
N-acyl-amine
Tertiary carboxylic acid amide
Tertiary alcohol
Pyrroline
Cyclic alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3	ChemAxon
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	128.49 m³·mol⁻¹	ChemAxon
Polarizability	52.9 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bipolarolide H (NP0333791)

MOL for NP0333791 (Bipolarolide H)

3D MOL for NP0333791 (Bipolarolide H)

3D SDF for NP0333791 (Bipolarolide H)

3D-SDF for NP0333791 (Bipolarolide H)

PDB for NP0333791 (Bipolarolide H)

3D PDB for NP0333791 (Bipolarolide H)

SMILES for NP0333791 (Bipolarolide H)

INCHI for NP0333791 (Bipolarolide H)

Structure for NP0333791 (Bipolarolide H)

3D Structure for NP0333791 (Bipolarolide H)