NP-MRD: Showing NP-Card for Triterpenoid (NP0087174)

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Record Information

Version

2.0

Created at

2022-05-11 16:42:11 UTC

Updated at

2022-05-11 16:42:11 UTC

NP-MRD ID

NP0087174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triterpenoid

Description

Triterpenoid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoid is an extremely weak basic (essentially neutral) compound (based on its pKa). In turn, squalene serves as precursor for the formation of triterpenoids, including bacterial hopanoids and eukaryotic sterols. Squalene is itself a valuable compound since it is used as an antioxidant, as well as in cosmetics, nutrition, and vaccines. These skeletons may be broadly divided according to the number of rings present. Steroids feature a cucurbitane core, although in practice they are biosynthesised from either lanosterol (animals and fungi) or cycloartenol (plants) via the cyclization of squalene. Triterpenes are a class of chemical compounds composed of three terpene units with the molecular formula C30H48; they may also be thought of as consisting of six isoprene units. By definition triterpenes are hydrocarbons and possess no heteroatoms; functionalized triterpenes should instead be called triterpenoids. Triterpenoids possess a rich chemistry and pharmacology (e.G. Cholesterol) with several pentacyclic motifs.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219552D          

 41 45  0  0  1  0            999 V2000
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   21.9931  -11.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5561  -10.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6253   -7.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2872  -12.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9123  -11.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9485   -8.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3865  -10.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6415   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9877  -10.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 22  4  1  1  0  0  0
  5 36  1  0  0  0  0
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 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 02231219552D          

 41 45  0  0  1  0            999 V2000
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   24.1418   -8.8673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7351   -8.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -7.6628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8277   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2436   -9.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7286   -9.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4558   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5357   -7.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5159   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1546   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5357   -8.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4431  -10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4558   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9424   -8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8277   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311  -10.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -8.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0795   -6.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 22  4  1  1  0  0  0
  5 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 16  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 19 14  1  1  0  0  0
 21 15  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 36  1  1  0  0  0
 21 32  1  0  0  0  0
 21 37  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 39  1  6  0  0  0
 24 35  1  0  0  0  0
 24 40  1  6  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 25 41  1  1  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0087174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
XBZYWSMVVKYHQN-MYPRUECHSA-N

> <FORMULA>
C30H48O7S

> <MOLECULAR_WEIGHT>
552.763

> <EXACT_MASS>
552.31207458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.45309370403446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
4.070879079103344

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.744259572640628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3136080531154608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.961474228776085

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
145.39099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triterpenoid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      40.319 -22.760   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      41.054 -21.476   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      39.585 -24.043   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.371 -18.847   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      51.567 -14.284   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.603 -23.493   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      39.036 -22.025   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      50.304 -16.512   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      40.310 -20.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.788 -20.193   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      49.731  -9.828   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.252  -9.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      46.015 -17.685   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.450 -15.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      46.851 -17.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.044 -18.915   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      49.006 -11.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.065 -16.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.439 -16.562   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.006 -14.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      46.345 -15.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.655 -18.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.427 -18.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      43.784 -15.813   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      47.667 -13.544   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.630 -11.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.402 -11.908   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.068 -15.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      45.089 -18.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.402 -13.512   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.006 -15.844   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.667 -16.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.667 -16.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      43.760 -18.873   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      43.784 -14.335   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      50.292 -15.033   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.345 -14.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      45.065 -13.595   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      42.431 -19.285   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      44.809 -15.222   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      48.682 -12.937   0.000  0.00  0.00           H+0
CONECT    1    2    3    6    7                                             
CONECT    2    1    9                                                       
CONECT    3    1                                                            
CONECT    4   22                                                            
CONECT    5   36                                                            
CONECT    6    1                                                            
CONECT    7    1                                                            
CONECT    8   36                                                            
CONECT    9    2   16                                                       
CONECT   10   16                                                            
CONECT   11   17                                                            
CONECT   12   17                                                            
CONECT   13   18                                                            
CONECT   14   19                                                            
CONECT   15   21                                                            
CONECT   16    9   10   22   23                                             
CONECT   17   11   12   26   27                                             
CONECT   18   13   21   24   29                                             
CONECT   19   14   23   24   28                                             
CONECT   20   25   30   31   36                                             
CONECT   21   15   18   32   37                                             
CONECT   22    4   16   33                                                  
CONECT   23   16   19   34   39                                             
CONECT   24   18   19   35   40                                             
CONECT   25   20   26   37   41                                             
CONECT   26   17   25                                                       
CONECT   27   17   30                                                       
CONECT   28   19   33                                                       
CONECT   29   18   34                                                       
CONECT   30   20   27                                                       
CONECT   31   20   32                                                       
CONECT   32   21   31                                                       
CONECT   33   22   28                                                       
CONECT   34   23   29                                                       
CONECT   35   24   38                                                       
CONECT   36    5    8   20                                                  
CONECT   37   21   25   38                                                  
CONECT   38   35   37                                                       
CONECT   39   23                                                            
CONECT   40   24                                                            
CONECT   41   25                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	HMDB
(4AS,6as,6BR,8ar,9R,10S,12ar,12BR,14BS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	HMDB

Chemical Formula

C₃₀H₄₈O₇S

Average Mass

552.7630 Da

Monoisotopic Mass

552.31207 Da

IUPAC Name

(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

triterpenoid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O

InChI Identifier

InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

InChI Key

XBZYWSMVVKYHQN-MYPRUECHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxide
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	2.19	ALOGPS
logP	4.07	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.39 m³·mol⁻¹	ChemAxon
Polarizability	61.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon