NP-MRD: Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0221189)

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Record Information

Version

2.0

Created at

2022-09-05 22:41:53 UTC

Updated at

2022-09-05 22:41:53 UTC

NP-MRD ID

NP0221189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4-(Acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Based on a literature review very few articles have been published on 4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200412D          

 61 68  0  0  0  0            999 V2000
   -4.2271    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    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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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
M  END


  Mrv1652309062200412D          

 61 68  0  0  0  0            999 V2000
   -4.2271    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1347    1.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0221189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C)(CCC5(O)C5(C)CCC(O5)C(C)(C)O)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O16/c1-22(47)56-33-24(49)20-55-37(34(33)57-23(2)48)60-28-11-13-44-21-43(44)16-15-41(8)40(7,14-17-45(41,54)42(9)12-10-29(61-42)39(5,6)53)27(43)18-25(35(44)38(28,3)4)58-36-32(52)31(51)30(50)26(19-46)59-36/h24-37,46,49-54H,10-21H2,1-9H3

> <INCHI_KEY>
LAWPHHZXTUPSDG-UHFFFAOYSA-N

> <FORMULA>
C45H72O16

> <MOLECULAR_WEIGHT>
869.055

> <EXACT_MASS>
868.482036238

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
93.99634690014622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_LOGP>
0.9904310153333316

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.84350007195484

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.145792041026889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427988813

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
212.60950000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.891   0.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.375   0.908   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.851   2.356   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.382  -0.270   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.497   1.017   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.691   0.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.950   1.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.134  -1.385   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.674  -1.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.182   0.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.657   0.478   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.131   0.922   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.213   1.953   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.100  -0.997   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.956   0.967   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.147  -7.156   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.140  -8.333   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.927  -5.250   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   57                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18   38                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   37                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   32   28                                                       
CONECT   38   22   17   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   53                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   40   15   54                                                  
CONECT   54   53   12   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   10    5   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  136    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₅H₇₂O₁₆

Average Mass

869.0550 Da

Monoisotopic Mass

868.48204 Da

IUPAC Name

4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

Traditional Name

4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C)(CCC5(O)C5(C)CCC(O5)C(C)(C)O)C3CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O

InChI Identifier

InChI=1S/C45H72O16/c1-22(47)56-33-24(49)20-55-37(34(33)57-23(2)48)60-28-11-13-44-21-43(44)16-15-41(8)40(7,14-17-45(41,54)42(9)12-10-29(61-42)39(5,6)53)27(43)18-25(35(44)38(28,3)4)58-36-32(52)31(51)30(50)26(19-46)59-36/h24-37,46,49-54H,10-21H2,1-9H3

InChI Key

LAWPHHZXTUPSDG-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Cycloartane-skeleton
17-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Acetal
Organoheterocyclic compound
Dialkyl ether
Ether
Primary alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.99	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	212.61 m³·mol⁻¹	ChemAxon
Polarizability	94 Å³	ChemAxon
Number of Rings	8	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

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

163070393

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0221189)

MOL for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0221189 (4-(acetyloxy)-5-hydroxy-2-({15-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)