NP-MRD: Showing NP-Card for 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate (NP0175603)

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Record Information

Version

2.0

Created at

2022-09-03 13:06:42 UTC

Updated at

2022-09-03 13:06:43 UTC

NP-MRD ID

NP0175603

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

Description

5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group. 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate is found in Neonectria coccinea. 5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517022D          

 32 33  0  0  0  0            999 V2000
    0.1673   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -5.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788   -5.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -6.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -4.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -3.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
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 21 23  1  0  0  0  0
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 28 29  2  0  0  0  0
 27 30  2  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END

     RDKit          3D

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    1.5333   -1.3884    1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4054   -1.5261    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -0.2769    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.0186    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -0.9295    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701    1.1055    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    1.4034    1.9008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    1.9758   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265    3.1769   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    1.7214   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    2.6707   -2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1898    2.5024   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    3.5761   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5547    1.4999   -2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    2.7681   -2.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    1.3508   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2855    0.7336   -2.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1420   -0.8049   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.1009   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.0411    3.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.6158    2.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.3234    3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.2047    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 21  1  0
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 32 65  1  0
M  END


  Mrv1533004241517022D          

 32 33  0  0  0  0            999 V2000
    0.1673   -3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0175603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(=O)C(C)C1(C)CC(OC(C)=O)C(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3

> <INCHI_KEY>
JIHNIFVHUVCKQA-UHFFFAOYSA-N

> <FORMULA>
C25H33ClO6

> <MOLECULAR_WEIGHT>
464.98

> <EXACT_MASS>
464.1965665

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06442555312128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
6.226504878666669

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.527526173835897

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.841185785733483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.043425792465997

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
125.95159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.312  -6.448   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.128  -7.754   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.405  -9.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.221 -10.419   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.760 -10.366   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.577 -11.672   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.483  -9.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.022  -8.952   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.944  -6.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       8.002   3.080   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   20   31                                                  
CONECT   31   30                                                            
CONECT   32   17                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₃ClO₆

Average Mass

464.9800 Da

Monoisotopic Mass

464.19657 Da

IUPAC Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

Traditional Name

5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC1CCC(=O)C(C)C1(C)CC(OC(C)=O)C(C)=CCC1=C(O)C(Cl)=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C25H33ClO6/c1-13(7-9-18-23(30)19(12-27)15(3)22(26)24(18)31)21(32-17(5)28)11-25(6)14(2)8-10-20(29)16(25)4/h7,12,14,16,21,30-31H,8-11H2,1-6H3

InChI Key

JIHNIFVHUVCKQA-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
Neonectria coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Hydroxybenzaldehydes

Alternative Parents

Substituents

Hydroxybenzaldehyde
2-halophenol
4-halophenol
M-cresol
2-chlorophenol
Benzoyl
4-chlorophenol
Resorcinol
Halobenzene
Chlorobenzene
Toluene
Phenol
Benzenoid
Aryl halide
Monocyclic benzene moiety
Aryl chloride
Vinylogous acid
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organochloride
Organohalogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.99	ALOGPS
logP	6.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.84	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.95 m³·mol⁻¹	ChemAxon
Polarizability	49.06 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate (NP0175603)

MOL for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

3D MOL for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

3D SDF for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

3D-SDF for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

PDB for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

3D PDB for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

SMILES for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

INCHI for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

Structure for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)

3D Structure for NP0175603 (5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-(1,2,6-trimethyl-3-oxocyclohexyl)pent-3-en-2-yl acetate)