NP-MRD: Showing NP-Card for (1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate (NP0206976)

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Record Information

Version

2.0

Created at

2022-09-05 03:24:54 UTC

Updated at

2022-09-05 03:24:55 UTC

NP-MRD ID

NP0206976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate

Description

(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate is found in Khaya grandifoliola. Based on a literature review very few articles have been published on (1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-9-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205242D          

 42 46  0  0  1  0            999 V2000
    1.6621    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END

     RDKit          3D

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 35 80  1  0
M  END


  Mrv1652309052205242D          

 42 46  0  0  1  0            999 V2000
    1.6621    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -0.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3388   -6.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -0.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 12 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  6  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H](CO[C@H]1C(C)(C)O)[C@H]1C(=O)C=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O8/c1-18(35)41-22-14-20(17-40-29(22)31(5,6)39)28-21(37)15-25-33(28,8)12-10-23-32(7)13-11-26(38)30(3,4)24(32)16-27(34(23,25)9)42-19(2)36/h11,13,15,20,22-24,27-29,39H,10,12,14,16-17H2,1-9H3/t20-,22-,23-,24-,27-,28+,29-,32-,33-,34-/m1/s1

> <INCHI_KEY>
KPBCEIVVTCRNGJ-GODRWIDSSA-N

> <FORMULA>
C34H48O8

> <MOLECULAR_WEIGHT>
584.75

> <EXACT_MASS>
584.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.5439005240669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <JCHEM_LOGP>
3.987252165666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.242209642248874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.130257502480342

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
157.59550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       3.103   2.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.522   0.607   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.467  -0.609   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.997   0.396   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.358 -10.632   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.874 -10.903   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.366 -11.809   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.690  -2.668   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.109  -1.241   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.054  -0.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.000   1.190   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.839   0.920   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.270  -0.971   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   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   36                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12    8   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   12   17   35                                             
CONECT   35   34                                                            
CONECT   36    7   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(Acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-9-yl acetic acid	Generator

Chemical Formula

C₃₄H₄₈O₈

Average Mass

584.7500 Da

Monoisotopic Mass

584.33492 Da

IUPAC Name

(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

Traditional Name

(1R,2R,7S,9R,10R,14R,15S)-14-[(3S,5R,6R)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H](CO[C@H]1C(C)(C)O)[C@H]1C(=O)C=C2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@H]3C[C@@H](OC(C)=O)[C@@]21C

InChI Identifier

InChI=1S/C34H48O8/c1-18(35)41-22-14-20(17-40-29(22)31(5,6)39)28-21(37)15-25-33(28,8)12-10-23-32(7)13-11-26(38)30(3,4)24(32)16-27(34(23,25)9)42-19(2)36/h11,13,15,20,22-24,27-29,39H,10,12,14,16-17H2,1-9H3/t20-,22-,23-,24-,27-,28+,29-,32-,33-,34-/m1/s1

InChI Key

KPBCEIVVTCRNGJ-GODRWIDSSA-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
Khaya grandifoliola	LOTUS Database	35616633

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
Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
16-oxosteroid
Oxosteroid
3-oxo-5-beta-steroid
Delta-1-steroid
Steroid
Cyclohexenone
Dicarboxylic acid or derivatives
Oxane
Tertiary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
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	3.99	ChemAxon
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	157.6 m³·mol⁻¹	ChemAxon
Polarizability	64.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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PubChem Compound

162912700

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate (NP0206976)

MOL for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

3D MOL for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

3D SDF for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

3D-SDF for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

PDB for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

3D PDB for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

SMILES for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

INCHI for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

Structure for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)

3D Structure for NP0206976 ((1r,3br,4r,5as,9ar,9br,11as)-1-[(3s,5r,6r)-5-(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-3b,6,6,9a,11a-pentamethyl-2,7-dioxo-1h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-4-yl acetate)