NP-MRD: Showing NP-Card for methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate (NP0318000)

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Record Information

Version

2.0

Created at

2022-09-11 18:13:38 UTC

Updated at

2022-09-11 18:13:39 UTC

NP-MRD ID

NP0318000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate

Description

Methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-docosahydropicene-4-carboxylate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate is found in Galphimia glauca. Methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-docosahydropicene-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201503322D          

 44 48  0  0  0  0            999 V2000
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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


  Mrv1533004201503322D          

 44 48  0  0  0  0            999 V2000
    2.9388    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375   -2.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 10 39  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1CC(=C)CC2(O)C1(C)CCC1(C)C3C(O)C(O)C4(COC(C)=O)C(C)C(CCC4C3(C)CCC21O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-18-15-22(28(39)42-8)30(6)12-13-31(7)26-25(37)27(38)32(17-43-20(3)35)19(2)23(44-21(4)36)9-10-24(32)29(26,5)11-14-33(31,40)34(30,41)16-18/h19,22-27,37-38,40-41H,1,9-17H2,2-8H3

> <INCHI_KEY>
LEPHNIMCHVHFLZ-UHFFFAOYSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.78

> <EXACT_MASS>
620.356047874

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.39595418337967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-docosahydropicene-4-carboxylate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5185992139999984

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.529176414794279

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.85967944563157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.278825547558549

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
158.59650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1H-picene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       5.486   0.151   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.256  -1.183   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.796  -1.183   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.566   0.151   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.796  -6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.646  -5.184   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.726   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.806   0.151   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.576  -1.183   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.116  -1.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.886   0.151   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.116   1.485   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.426   0.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.753  -1.890   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.577  -5.382   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      23.966  -5.184   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.656  -6.517   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   39                                             
CONECT   11   10                                                            
CONECT   12   10    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   39                                             
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29   34                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34   18   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   10   16   40                                             
CONECT   40   39                                                            
CONECT   41   31   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-docosahydropicene-4-carboxylic acid	Generator

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7800 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-docosahydropicene-4-carboxylate

Traditional Name

methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1H-picene-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1CC(=C)CC2(O)C1(C)CCC1(C)C3C(O)C(O)C4(COC(C)=O)C(C)C(CCC4C3(C)CCC21O)OC(C)=O

InChI Identifier

InChI=1S/C34H52O10/c1-18-15-22(28(39)42-8)30(6)12-13-31(7)26-25(37)27(38)32(17-43-20(3)35)19(2)23(44-21(4)36)9-10-24(32)29(26,5)11-14-33(31,40)34(30,41)16-18/h19,22-27,37-38,40-41H,1,9-17H2,2-8H3

InChI Key

LEPHNIMCHVHFLZ-UHFFFAOYSA-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
Galphimia glauca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
10-hydroxysteroid
Hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	2.36	ALOGPS
logP	1.52	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	158.6 m³·mol⁻¹	ChemAxon
Polarizability	68.4 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	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

85376669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate (NP0318000)

MOL for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

3D MOL for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

3D SDF for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

3D-SDF for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

PDB for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

3D PDB for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

SMILES for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

INCHI for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

Structure for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)

3D Structure for NP0318000 (methyl 10-(acetyloxy)-8a-[(acetyloxy)methyl]-7,8,14a,14b-tetrahydroxy-4a,6a,9,12b-tetramethyl-2-methylidene-tetradecahydro-1h-picene-4-carboxylate)