NP-MRD: Showing NP-Card for [(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate (NP0254296)

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Record Information

Version

2.0

Created at

2022-09-07 18:25:12 UTC

Updated at

2022-09-07 18:25:12 UTC

NP-MRD ID

NP0254296

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate

Description

(23E)-5alpha-Dammara-23-ene-1alpha,2alpha,3beta,25,28-pentaol 3,28-diacetate, also known as (23E)-5α-dammara-23-ene-1α,2α,3β,25,28-pentaol 3,28-diacetic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate is found in Commiphora kataf. Based on a literature review very few articles have been published on (23E)-5alpha-Dammara-23-ene-1alpha,2alpha,3beta,25,28-pentaol 3,28-diacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220252D          

 41 44  0  0  1  0            999 V2000
   -0.9888   -5.3169    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


  Mrv1652309072220252D          

 41 44  0  0  1  0            999 V2000
   -0.9888   -5.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063   -4.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -3.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7182   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1814   -3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  1  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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  6 41  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O7/c1-20(11-10-16-30(4,5)39)23-14-17-32(7)24(23)12-13-26-33(32,8)18-15-25-31(6,19-40-21(2)35)29(41-22(3)36)27(37)28(38)34(25,26)9/h10,16,20,23-29,37-39H,11-15,17-19H2,1-9H3/b16-10+/t20-,23-,24-,25+,26+,27-,28+,29+,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
ZZQQUUVTLVRSPI-PBSNWDRMSA-N

> <FORMULA>
C34H56O7

> <MOLECULAR_WEIGHT>
576.815

> <EXACT_MASS>
576.402604143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.95044157617136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,3R,4R,5R,6R,7R,10R,11R,14R,15R)-5-(acetyloxy)-3,4-dihydroxy-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]methyl acetate

> <JCHEM_LOGP>
4.491940336666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.600359302455612

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.04698189408263

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5822490904087267

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
158.5567

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4R,5R,6R,7R,10R,11R,14R,15R)-5-(acetyloxy)-3,4-dihydroxy-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.846  -9.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.849  -8.385   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.185  -7.618   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.518  -7.612   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.521  -6.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.341  -6.744   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.652  -1.495   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.878  -0.805   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.823   0.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.769   1.626   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.039  -0.535   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.608   1.356   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.505  -5.709   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.939  -5.912   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.326  -5.027   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                                                       
CONECT    6    5    7    8   41                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   41                                             
CONECT   18   17                                                            
CONECT   19   17   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   23   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   22   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   19   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6   17                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(23E)-5a-Dammara-23-ene-1a,2a,3b,25,28-pentaol 3,28-diacetate	Generator
(23E)-5a-Dammara-23-ene-1a,2a,3b,25,28-pentaol 3,28-diacetic acid	Generator
(23E)-5alpha-Dammara-23-ene-1alpha,2alpha,3beta,25,28-pentaol 3,28-diacetic acid	Generator
(23E)-5Α-dammara-23-ene-1α,2α,3β,25,28-pentaol 3,28-diacetate	Generator
(23E)-5Α-dammara-23-ene-1α,2α,3β,25,28-pentaol 3,28-diacetic acid	Generator

Chemical Formula

C₃₄H₅₆O₇

Average Mass

576.8150 Da

Monoisotopic Mass

576.40260 Da

IUPAC Name

[(1S,2R,3R,4R,5R,6R,7R,10R,11R,14R,15R)-5-(acetyloxy)-3,4-dihydroxy-14-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-6-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C\C=C\C(C)(C)O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]2(C)CC[C@H]2[C@](C)(COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@]12C

InChI Identifier

InChI=1S/C34H56O7/c1-20(11-10-16-30(4,5)39)23-14-17-32(7)24(23)12-13-26-33(32,8)18-15-25-31(6,19-40-21(2)35)29(41-22(3)36)27(37)28(38)34(25,26)9/h10,16,20,23-29,37-39H,11-15,17-19H2,1-9H3/b16-10+/t20-,23-,24-,25+,26+,27-,28+,29+,31+,32-,33-,34+/m1/s1

InChI Key

ZZQQUUVTLVRSPI-PBSNWDRMSA-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
Commiphora kataf	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
25-hydroxysteroid
Steroid ester
14-alpha-methylsteroid
1-hydroxysteroid
12-hydroxysteroid
12-beta-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
2-hydroxysteroid
Hydroxysteroid
Steroid
Cyclitol or derivatives
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	4.49	ChemAxon
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.56 m³·mol⁻¹	ChemAxon
Polarizability	66.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

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PubChem Compound

102418733

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References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate (NP0254296)

MOL for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

3D MOL for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

3D SDF for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

3D-SDF for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

PDB for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

3D PDB for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

SMILES for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

INCHI for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

Structure for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)

3D Structure for NP0254296 ([(1r,3ar,3br,5ar,6r,7r,8r,9r,9ar,9bs,11ar)-7-(acetyloxy)-8,9-dihydroxy-1-[(2r,4e)-6-hydroxy-6-methylhept-4-en-2-yl]-3a,3b,6,9a-tetramethyl-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]methyl acetate)