NP-MRD: Showing NP-Card for [(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate (NP0155353)

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Record Information

Version

2.0

Created at

2022-09-02 12:23:57 UTC

Updated at

2022-09-02 12:23:57 UTC

NP-MRD ID

NP0155353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate

Description

CHEMBL439201 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on CHEMBL439201.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022214232D          

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    3.1693    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    2.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9616    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    2.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3820    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    0.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    1.3909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3942    1.4936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6333    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    0.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9254    0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -0.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0605    0.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.8266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1655    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    1.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1439    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    2.1376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6189    2.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    3.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    4.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    5.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    2.0349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4596    2.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3044    3.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    4.4657    0.0000 O   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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 41 32  1  6  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0155353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2[C@@H](OC(C)=O)[C@]3(COC(C)=O)C[C@@H]4[C@@H](CC(C)(C)C4=O)[C@]3(C)[C@@H](OC(C)=O)[C@@]2(O)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O11/c1-18-27(42-16-23-12-10-9-11-13-23)26-30(45-21(4)38)34(17-43-19(2)36)14-24-25(15-32(6,7)28(24)40)33(34,8)31(46-22(5)39)35(26,41)29(18)44-20(3)37/h9-13,18,24-27,29-31,41H,14-17H2,1-8H3/t18-,24-,25-,26-,27+,29-,30-,31-,33-,34-,35+/m1/s1

> <INCHI_KEY>
FPYFSMTZCLBCSM-FOUDFGOPSA-N

> <FORMULA>
C35H46O11

> <MOLECULAR_WEIGHT>
642.742

> <EXACT_MASS>
642.304012301

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.67088010345657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3aR,3bS,4R,4aS,5R,6R,7S,7aR,8R,8aR,9aR)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-8a-yl]methyl acetate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.819711825999999

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.130865077318443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.504453409566892

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8903520288050055

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
161.00379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,3bS,4R,4aS,5R,6R,7S,7aR,8R,8aR,9aR)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.313   9.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.050   8.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.656   8.904   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.180   6.715   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.916   5.835   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.046   4.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.395   5.044   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.518   3.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.046   3.799   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.100   4.922   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.336   2.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.934   0.867   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.810   2.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.987   1.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.864   2.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.336   2.788   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.782   1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.171   1.781   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.461   0.268   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.916  -0.237   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.080   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.205  -1.749   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.716   2.286   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.846   0.752   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.367   1.543   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.176   0.015   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.756  -0.583   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.565  -2.111   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.471   0.347   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.244   2.596   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.269   2.306   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.898   3.990   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.155   5.339   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.384   5.370   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.127   6.719   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   6.750   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.410   8.099   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.613   9.417   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.074   9.386   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.331   8.037   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.426   3.799   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.591   4.806   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.302   6.318   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.847   6.823   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.682   5.816   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.557   8.336   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16   42                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15    6   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25   41                                             
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   32   23   42                                                  
CONECT   42   41    6   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₁

Average Mass

642.7420 Da

Monoisotopic Mass

642.30401 Da

IUPAC Name

[(3aR,3bS,4R,4aS,5R,6R,7S,7aR,8R,8aR,9aR)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-8a-yl]methyl acetate

Traditional Name

[(3aR,3bS,4R,4aS,5R,6R,7S,7aR,8R,8aR,9aR)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](OCC2=CC=CC=C2)[C@@H]2[C@@H](OC(C)=O)[C@]3(COC(C)=O)C[C@@H]4[C@@H](CC(C)(C)C4=O)[C@]3(C)[C@@H](OC(C)=O)[C@@]2(O)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C35H46O11/c1-18-27(42-16-23-12-10-9-11-13-23)26-30(45-21(4)38)34(17-43-19(2)36)14-24-25(15-32(6,7)28(24)40)33(34,8)31(46-22(5)39)35(26,41)29(18)44-20(3)37/h9-13,18,24-27,29-31,41H,14-17H2,1-8H3/t18-,24-,25-,26-,27+,29-,30-,31-,33-,34-,35+/m1/s1

InChI Key

FPYFSMTZCLBCSM-FOUDFGOPSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Tetracarboxylic acid or derivatives
Benzylether
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	3.64	ALOGPS
logP	2.82	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	161 m³·mol⁻¹	ChemAxon
Polarizability	67.67 Å³	ChemAxon
Number of Rings	5	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

23295411

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44433093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate (NP0155353)

MOL for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

3D MOL for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

3D SDF for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

3D-SDF for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

PDB for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

3D PDB for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

SMILES for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

INCHI for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

Structure for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)

3D Structure for NP0155353 ([(3ar,3bs,4r,4as,5r,6r,7s,7ar,8r,8ar,9ar)-4,5,8-tris(acetyloxy)-7-(benzyloxy)-4a-hydroxy-2,2,3b,6-tetramethyl-1-oxo-decahydrocyclopenta[a]s-indacen-8a-yl]methyl acetate)