NP-MRD: Showing NP-Card for methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (NP0268178)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 13:12:49 UTC

Updated at

2022-09-08 13:12:49 UTC

NP-MRD ID

NP0268178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Description

Methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is found in Makinoa crispata. Based on a literature review very few articles have been published on methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.8301   -0.8134   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731    0.0108   -0.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314   -0.5414    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -1.7791    0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.4092    0.7004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0002    0.9876    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    1.5280   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.1915   -1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -0.1751   -1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -0.6385   -0.2041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5598   -2.1724   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489   -0.4182   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017   -0.6671   -1.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.4834   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461   -0.0293    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    0.1941    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307   -0.0227   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612    0.2344   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9370    0.6463    0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132    0.2309    1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582    0.0287    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    0.3313    2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.0277    1.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.1170    0.9575 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7198   -1.0680   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9696   -1.7112    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -0.2120   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.3436    2.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.0562    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.8249    2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    1.6918   -0.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    2.4972    0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    1.3730   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    1.9792   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -0.2334   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -0.8742   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8972   -2.4944    0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655   -2.5920   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.5034   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -1.0270   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -0.6985   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.5514    1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -0.3808   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2760    0.0595   -1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    0.5892    2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.0914    2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -0.5632    2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.4613    2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.7618    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.8851    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 24  1  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 24  5  1  0
 12 21  1  0
 12 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 24 50  1  1
 23 48  1  0
 23 49  1  0
 22 46  1  0
 22 47  1  0
 20 45  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 14 41  1  0
 13 40  1  0
M  END


  Mrv1652309082215122D          

 24 26  0  0  0  0            999 V2000
   -1.3918   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -2.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCCC2(C)C1CCC1=CC(C=CC=O)=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O3/c1-20-11-5-12-21(2,19(23)24-3)18(20)10-8-16-14-15(6-4-13-22)7-9-17(16)20/h4,6-7,9,13-14,18H,5,8,10-12H2,1-3H3

> <INCHI_KEY>
CDFZXSDJSGQABC-UHFFFAOYSA-N

> <FORMULA>
C21H26O3

> <MOLECULAR_WEIGHT>
326.436

> <EXACT_MASS>
326.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68062858976961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

> <JCHEM_LOGP>
4.653873825000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.434192096002872

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
96.0988

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.598  -7.754   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.151  -7.227   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.063  -4.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.344  -5.184   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.114  -3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -5.184   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    7   24                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   24                                             
CONECT   11   10                                                            
CONECT   12   10   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   10                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
Methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₆O₃

Average Mass

326.4360 Da

Monoisotopic Mass

326.18819 Da

IUPAC Name

methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

Traditional Name

methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCCC2(C)C1CCC1=CC(C=CC=O)=CC=C21

InChI Identifier

InChI=1S/C21H26O3/c1-20-11-5-12-21(2,19(23)24-3)18(20)10-8-16-14-15(6-4-13-22)7-9-17(16)20/h4,6-7,9,13-14,18H,5,8,10-12H2,1-3H3

InChI Key

CDFZXSDJSGQABC-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
Makinoa crispata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Phenanthrene
Hydrophenanthrene
Tetralin
Styrene
Benzenoid
Alpha,beta-unsaturated aldehyde
Methyl ester
Enal
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.65	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.1 m³·mol⁻¹	ChemAxon
Polarizability	37.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

162905953

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (NP0268178)

MOL for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D MOL for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D SDF for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D-SDF for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

PDB for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D PDB for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

SMILES for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

INCHI for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

Structure for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D Structure for NP0268178 (methyl 1,4a-dimethyl-7-(3-oxoprop-1-en-1-yl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)