NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate (NP0288935)

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Record Information

Version

2.0

Created at

2022-09-09 18:52:43 UTC

Updated at

2022-09-09 18:52:43 UTC

NP-MRD ID

NP0288935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate

Description

3-(Acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate 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 3-(acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220522D          

 33 35  0  0  1  0            999 V2000
    6.1602   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0505   -3.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206   -4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -5.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708   -4.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -2.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809   -4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0210   -3.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510   -4.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5611   -5.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -5.6030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4809   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013   -7.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307   -6.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -6.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007   -5.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5906   -5.2912    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  6 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
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 25 23  1  6  0  0  0
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 17 32  1  0  0  0  0
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 32 33  1  1  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
    6.6431   -2.0218    2.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3038    0.7145   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    1.5162   -1.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0263    0.8377   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    1.7727   -2.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.0215   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.8903    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -1.0111    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9425    1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -1.6835    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4104   -2.8316    1.3052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.9809    1.1578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8567   -0.5606    2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.2204    0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6534    0.2949    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    0.2692    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9706    1.8678    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    1.0497    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874    2.9418   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4425    2.8215   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5530    3.9982   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2131    2.2021   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658    2.3501   -2.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -2.2105    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7342   -1.7382    1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.3758    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421    1.1215    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8481    1.1080    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443    0.5420    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2554   -0.7084    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703    1.6448   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 47  1  0
M  END


  Mrv1652309092220522D          

 33 35  0  0  1  0            999 V2000
    6.1602   -0.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901   -1.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2404   -1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5104   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7510   -4.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5611   -5.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2109   -5.6030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4809   -6.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017   -5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013   -7.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9408   -7.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0288935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(COC(C)=O)C1=C(O)C(O)=C2C(C(=O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]23C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,21-22,27-28,30-31H,6-10H2,1-5H3/t21-,22-,24-/m1/s1

> <INCHI_KEY>
QVKYOXKEMIZOQC-CQOQZXRMSA-N

> <FORMULA>
C24H32O9

> <MOLECULAR_WEIGHT>
464.511

> <EXACT_MASS>
464.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.27086864907632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate

> <JCHEM_LOGP>
2.487292663999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.539394183782784

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.586579505716931

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6761734050581207

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
117.85579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      11.499  -0.855   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.995  -3.474   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.515  -2.601   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.019  -4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.532  -4.347   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.540  -3.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.052  -3.474   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.060  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.556  -0.855   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      20.573  -2.601   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.036  -5.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.028  -6.967   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.515  -6.675   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.532  -8.422   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.524  -9.586   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.044  -8.713   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.052  -7.549   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.548  -6.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.556  -4.929   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.564  -7.840   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.573  -6.675   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.068  -9.295   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.581  -9.586   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.060 -10.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.564 -11.914   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.910 -11.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.536 -13.109   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.556 -13.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.044 -12.787   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.540 -11.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.548 -10.168   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.036  -9.877   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   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   32                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   32                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   25   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-[(4BS,8ar,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetic acid	Generator

Chemical Formula

C₂₄H₃₂O₉

Average Mass

464.5110 Da

Monoisotopic Mass

464.20463 Da

IUPAC Name

3-(acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]propyl acetate

Traditional Name

3-(acetyloxy)-2-[(4bS,8aR,9S)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthren-2-yl]propyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(COC(C)=O)C1=C(O)C(O)=C2C(C(=O)[C@@H](O)[C@@H]3C(C)(C)CCC[C@]23C)=C1O

InChI Identifier

InChI=1S/C24H32O9/c1-11(25)32-9-13(10-33-12(2)26)14-17(27)15-16(20(30)18(14)28)24(5)8-6-7-23(3,4)22(24)21(31)19(15)29/h13,21-22,27-28,30-31H,6-10H2,1-5H3/t21-,22-,24-/m1/s1

InChI Key

QVKYOXKEMIZOQC-CQOQZXRMSA-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

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
Dicarboxylic acid or derivatives
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.49	ChemAxon
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	117.86 m³·mol⁻¹	ChemAxon
Polarizability	47.27 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162897877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate (NP0288935)

MOL for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

3D MOL for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

3D SDF for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

3D-SDF for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

PDB for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

3D PDB for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

SMILES for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

INCHI for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

Structure for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)

3D Structure for NP0288935 (3-(acetyloxy)-2-[(4bs,8ar,9s)-1,3,4,9-tetrahydroxy-4b,8,8-trimethyl-10-oxo-6,7,8a,9-tetrahydro-5h-phenanthren-2-yl]propyl acetate)