NP-MRD: Showing NP-Card for (1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid (NP0326541)

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Record Information

Version

2.0

Created at

2022-09-12 08:11:32 UTC

Updated at

2022-09-12 08:11:33 UTC

NP-MRD ID

NP0326541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid

Description

(1S,2R,4aR,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid is found in Uncaria elliptica. Based on a literature review very few articles have been published on (1S,2R,4aR,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122210112D          

 41 45  0  0  1  0            999 V2000
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122210112D          

 41 45  0  0  1  0            999 V2000
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  6  0  0  0
 10 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0326541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H](CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@@]34C)OC(C)=O)[C@]12O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O7/c1-19-22(28(37)38)12-14-30(6)16-17-32(8)25(34(19,30)39)11-10-24-31(7)15-13-26(41-21(3)36)29(4,5)27(31)23(40-20(2)35)18-33(24,32)9/h11,19,22-24,26-27,39H,10,12-18H2,1-9H3,(H,37,38)/t19-,22+,23+,24+,26-,27-,30+,31+,32+,33+,34+/m0/s1

> <INCHI_KEY>
IXIAZOKWZVBNOM-BTMSZGKNSA-N

> <FORMULA>
C34H52O7

> <MOLECULAR_WEIGHT>
572.783

> <EXACT_MASS>
572.371304014

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
64.59591411677832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.9738856763333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.68049598146844

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4223663911242665

> <JCHEM_PKA_STRONGEST_BASIC>
-3.388298126875238

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
154.86470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aR,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   7.438   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.644  -0.564   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.564  -3.231   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   19                                             
CONECT    9    8                                                            
CONECT   10    8   11   39                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   19   37                                             
CONECT   18   17                                                            
CONECT   19   17    8   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24   25   33                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   23   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   22   17   38                                             
CONECT   38   37                                                            
CONECT   39   10    5   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,4AR,6as,6BR,8R,8ar,10S,12ar,12BR,14BS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate	Generator

Chemical Formula

C₃₄H₅₂O₇

Average Mass

572.7830 Da

Monoisotopic Mass

572.37130 Da

IUPAC Name

(1S,2R,4aR,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

(1S,2R,4aR,6aS,6bR,8R,8aR,10S,12aR,12bR,14bS)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H](CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5[C@@H](C[C@@]34C)OC(C)=O)[C@]12O)C(O)=O

InChI Identifier

InChI=1S/C34H52O7/c1-19-22(28(37)38)12-14-30(6)16-17-32(8)25(34(19,30)39)11-10-24-31(7)15-13-26(41-21(3)36)29(4,5)27(31)23(40-20(2)35)18-33(24,32)9/h11,19,22-24,26-27,39H,10,12-18H2,1-9H3,(H,37,38)/t19-,22+,23+,24+,26-,27-,30+,31+,32+,33+,34+/m0/s1

InChI Key

IXIAZOKWZVBNOM-BTMSZGKNSA-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
Uncaria elliptica	LOTUS Database	35616633

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
Tricarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.97	ChemAxon
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	154.86 m³·mol⁻¹	ChemAxon
Polarizability	64.6 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

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

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METLIN ID

Not Available

PubChem Compound

162972728

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid (NP0326541)

MOL for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

3D MOL for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

3D SDF for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

3D-SDF for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

PDB for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

3D PDB for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

SMILES for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

INCHI for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

Structure for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)

3D Structure for NP0326541 ((1s,2r,4ar,6as,6br,8r,8ar,10s,12ar,12br,14bs)-8,10-bis(acetyloxy)-14b-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-1,2,3,4,5,6,7,8,8a,10,11,12,12b,13-tetradecahydropicene-2-carboxylic acid)