NP-MRD: Showing NP-Card for 20(R)-17α-29-epoxy-28-norlupan-3-one (NP0333772)

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Record Information

Version

2.0

Created at

2024-08-30 09:45:15 UTC

Updated at

2024-09-16 10:47:11 UTC

NP-MRD ID

NP0333772

Natural Product DOI

https://doi.org/10.57994/3251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20(R)-17α-29-epoxy-28-norlupan-3-one

Description

20(R)-17α-29-epoxy-28-norlupan-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 20(R)-17α-29-epoxy-28-norlupan-3-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05142312172D          

 37 42  0  0  1  0            999 V2000
    6.7213    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8033    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3164   -0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6682   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8706   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    0.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0912    1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1750   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6538    2.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3546    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5855    2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 28 22  1  0  0  0  0
 28 16  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  1  0  0  0
  7 34  1  1  0  0  0
  7 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END


  Mrv2104 05142312172D          

 37 42  0  0  1  0            999 V2000
    6.7213    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4515    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    1.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    0.6937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8033    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6947   -0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3164   -0.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6682   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4249    0.6548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8706   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6609    0.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0912    1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -0.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1750   -0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3993   -0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403    1.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6538    2.0666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    0.5381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3546    1.1064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5855    2.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    0.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -0.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  1  0  0  0
 28 22  1  0  0  0  0
 28 16  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 33  1  1  0  0  0
  7 34  1  1  0  0  0
  7 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(CC[C@]4(C)[C@]([H])(CC[C@]5([H])[C@@]6(C)CCC(=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]13[H])OC[C@]2([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-18-17-31-29-14-9-19(18)24(29)20-7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,6)27(20,5)15-16-29/h18-22,24H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1

> <INCHI_KEY>
PGOBQDZXGLUBIW-QATRUNMBSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.086759504015134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,8R,13R,14R,17R,18R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-one

> <JCHEM_LOGP>
6.624898068333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1700275603709915

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
125.78009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R,8R,13R,14R,17R,18R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 14-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-23         0                                  
HETATM    1  O   UNK     0      12.546   1.513   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.008   1.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.176   2.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.638   2.663   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.931   1.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.099   2.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.763  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.057  -1.370   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.519  -1.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.687  -0.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.981  -1.515   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.393   1.222   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       7.225  -0.074   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.561   2.518   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.023   2.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.100   1.103   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       2.037   2.217   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.149  -0.219   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.060  -1.756   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.442  -1.587   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.904  -1.660   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.072  -0.364   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.612  -0.375   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.581   0.822   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.249   2.326   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.087   3.858   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       4.459   3.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.778   1.005   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.662   2.065   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0       1.866   3.004   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       1.093   4.336   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       0.474   2.346   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.120   0.847   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       9.595  -1.297   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      10.302   0.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.428  -1.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.645  -0.682   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8   34   35                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   18                                             
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   28                                             
CONECT   17   16                                                            
CONECT   18   16   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28   33                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   16   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   25   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   22                                                       
CONECT   34    7                                                            
CONECT   35    7    2   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

(1R,4R,5R,8R,13R,14R,17R,18R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-one

Traditional Name

(1R,4R,5R,8R,13R,14R,17R,18R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(CC[C@]4(C)[C@]([H])(CC[C@]5([H])[C@@]6(C)CCC(=O)C(C)(C)[C@]6([H])CC[C@@]45C)[C@@]13[H])OC[C@]2([H])C

InChI Identifier

InChI=1S/C29H46O2/c1-18-17-31-29-14-9-19(18)24(29)20-7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,6)27(20,5)15-16-29/h18-22,24H,7-17H2,1-6H3/t18-,19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1

InChI Key

PGOBQDZXGLUBIW-QATRUNMBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl3, experimental)	xavier.cachet@u-paris.fr	Université Paris Cité	Xavier Cachet	2024-08-30	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
costatus		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Thromboxane
Eicosanoid
Naphthopyran
Secoiridoid-skeleton
Naphthalene
Oxepane
Fatty acyl
Pyran
Oxane
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.62	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	125.78 m³·mol⁻¹	ChemAxon
Polarizability	52.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

Not Available

Showing NP-Card for 20(R)-17α-29-epoxy-28-norlupan-3-one (NP0333772)

MOL for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

3D MOL for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

3D SDF for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

3D-SDF for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

PDB for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

3D PDB for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

SMILES for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

INCHI for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

Structure for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)

3D Structure for NP0333772 (20(R)-17α-29-epoxy-28-norlupan-3-one)