NP-MRD: Showing NP-Card for (1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate (NP0207716)

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Record Information

Version

2.0

Created at

2022-09-05 04:26:12 UTC

Updated at

2022-09-05 04:26:13 UTC

NP-MRD ID

NP0207716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate

Description

CHEMBL225565 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate is found in Betula platyphylla. Based on a literature review very few articles have been published on CHEMBL225565.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206262D          

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M  END

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M  END


  Mrv1652309052206262D          

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    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  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  1  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
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    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  2  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  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  2  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
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   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
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1192   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586   -1.3380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3303   -0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -1.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  1  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 34 39  1  0  0  0  0
 30 39  1  6  0  0  0
 40 29  1  1  0  0  0
  5 40  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@@H](O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26+,27+,28-,31-,32+,33+,34-/m0/s1

> <INCHI_KEY>
MRCMHQPBXBYCBW-KOUBWJFZSA-N

> <FORMULA>
C34H56O6

> <MOLECULAR_WEIGHT>
560.816

> <EXACT_MASS>
560.407689523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90314155168352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,7R,10R,11R,14S,15R,16R)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate

> <JCHEM_LOGP>
5.435453387333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325328775664289

> <JCHEM_PKA_STRONGEST_BASIC>
-3.09390119352444

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
154.37640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,7R,10R,11R,14S,15R,16R)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-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       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.205   0.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.831  -3.839   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.870  -5.559   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.089  -2.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.329  -4.740   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.687  -4.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.416  -2.498   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.483  -1.387   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.550  -0.277   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.373  -0.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.594  -2.454   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.109  -2.287   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   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   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    7   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   40                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   34   30                                                       
CONECT   40   29    5   25                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₆O₆

Average Mass

560.8160 Da

Monoisotopic Mass

560.40769 Da

IUPAC Name

(1R,2R,5R,7R,10R,11R,14S,15R,16R)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate

Traditional Name

(1R,2R,5R,7R,10R,11R,14S,15R,16R)-5-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]12)[C@]1(C)CC[C@@H](O1)C(C)(C)O

InChI Identifier

InChI=1S/C34H56O6/c1-20(35)38-23-19-25-31(7)15-13-26(39-21(2)36)29(3,4)24(31)12-17-32(25,8)33(9)16-11-22(28(23)33)34(10)18-14-27(40-34)30(5,6)37/h22-28,37H,11-19H2,1-10H3/t22-,23+,24-,25+,26+,27+,28-,31-,32+,33+,34-/m0/s1

InChI Key

MRCMHQPBXBYCBW-KOUBWJFZSA-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
Betula platyphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Steroid ester
14-alpha-methylsteroid
Steroid
Dicarboxylic acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen 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	5.44	ChemAxon
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	154.38 m³·mol⁻¹	ChemAxon
Polarizability	65.9 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

23281695

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44421654

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate (NP0207716)

MOL for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0207716 ((1s,3ar,3br,5ar,7r,9ar,9br,11r,11ar)-7-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl acetate)