NP-MRD: Showing NP-Card for {21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate (NP0252985)

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Record Information

Version

1.0

Created at

2022-09-07 16:42:25 UTC

Updated at

2022-09-07 16:42:26 UTC

NP-MRD ID

NP0252985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate

Description

{21-Hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]Tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. {21-Hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]Tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261512432D          

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    1.3793   -5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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M  END


  Mrv1533004261512432D          

 45 49  0  0  0  0            999 V2000
    1.3793   -5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202   -1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029    0.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051    1.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    2.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    2.1853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780    0.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087    0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    1.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6556    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -0.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263    0.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7655   -1.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2042   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286   -1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -2.7275    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  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC1CC2=CC(O)=C3C(C)=C2C(O1)C1C(OC)C=C(COC(C)=O)C2CC(C)(C)C2(O)C(O)CC1(C)OOC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O10/c1-8-9-10-11-12-23-13-21-14-25(37)29-19(2)28(21)31(43-23)30-26(41-7)15-22(18-42-20(3)36)24-16-33(4,5)35(24,40)27(38)17-34(30,6)45-44-32(29)39/h14-15,23-24,26-27,30-31,37-38,40H,8-13,16-18H2,1-7H3

> <INCHI_KEY>
HOCDVFMNFJTYFE-UHFFFAOYSA-N

> <FORMULA>
C35H50O10

> <MOLECULAR_WEIGHT>
630.775

> <EXACT_MASS>
630.34039781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.84249441061026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
5.565990684666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20966860347901

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.62380675607286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2937210613126817

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
167.16330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.575  -9.946   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.750  -8.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.475  -7.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.650  -6.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.375  -4.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.926  -4.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.651  -2.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.184  -2.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.819  -0.792   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.565   0.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.529   1.677   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.876   2.422   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.827   2.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.861   3.824   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.025   5.118   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.405   4.244   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.827   3.558   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.430   2.110   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.896   3.577   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.734   2.929   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259   2.718   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.979   4.079   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.292   1.576   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.891   2.995   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.350   0.037   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.889   0.094   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.831   1.633   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.135   3.143   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.314   2.048   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.404  -1.179   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.899  -1.503   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.537  -0.783   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.395  -1.816   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.719  -3.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.957   0.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.618  -0.288   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.831  -1.864   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.095   0.070   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.543   1.428   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.914   2.128   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.223  -2.483   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.762  -2.426   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.581  -3.730   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.120  -3.673   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.861  -5.091   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   39                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   35                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   23   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   18   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36    7                                                       
CONECT   38   36    9   39                                                  
CONECT   39   38   13   40                                                  
CONECT   40   39                                                            
CONECT   41   30   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0,.0,.0,]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetic acid	Generator
{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetic acid	Generator

Chemical Formula

C₃₅H₅₀O₁₀

Average Mass

630.7750 Da

Monoisotopic Mass

630.34040 Da

IUPAC Name

{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate

Traditional Name

{21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC2=CC(O)=C3C(C)=C2C(O1)C1C(OC)C=C(COC(C)=O)C2CC(C)(C)C2(O)C(O)CC1(C)OOC3=O

InChI Identifier

InChI=1S/C35H50O10/c1-8-9-10-11-12-23-13-21-14-25(37)29-19(2)28(21)31(43-23)30-26(41-7)15-22(18-42-20(3)36)24-16-33(4,5)35(24,40)27(38)17-34(30,6)45-44-32(29)39/h14-15,23-24,26-27,30-31,37-38,40H,8-13,16-18H2,1-7H3

InChI Key

HOCDVFMNFJTYFE-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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Benzenoid
Tertiary alcohol
Vinylogous acid
1,2-diol
Carboxylic acid ester
Carboxylic acid salt
Cyclobutanol
Secondary alcohol
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.47	ALOGPS
logP	5.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.16 m³·mol⁻¹	ChemAxon
Polarizability	69.84 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

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

75237021

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate (NP0252985)

MOL for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

3D MOL for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

3D SDF for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

3D-SDF for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

PDB for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

3D PDB for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

SMILES for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

INCHI for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

Structure for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)

3D Structure for NP0252985 ({21-hexyl-9,10,17-trihydroxy-3-methoxy-8,8,12,24-tetramethyl-15-oxo-13,14,22-trioxapentacyclo[14.6.2.0²,¹².0⁶,⁹.0¹⁹,²³]tetracosa-4,16,18,23-tetraen-5-yl}methyl acetate)