NP-MRD: Showing NP-Card for (2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate (NP0296148)

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Record Information

Version

2.0

Created at

2022-09-10 05:33:39 UTC

Updated at

2022-09-10 05:33:39 UTC

NP-MRD ID

NP0296148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate

Description

(2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate 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 (2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102207332D          

 42 46  0  0  1  0            999 V2000
   -0.7111   -3.1599    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
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    3.0934   -2.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 40 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102207332D          

 42 46  0  0  1  0            999 V2000
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    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  1  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  1  0  0  0  0  0  0  0  0  0
    3.6252   -1.4759    0.0000 O   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  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  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
    2.8418   -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
    0.9249   -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  1  0  0  0  0  0  0  0  0  0
   -0.3880   -2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7552   -0.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -1.2287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6106   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283    0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  5 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  6  0  0  0
  6 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C=C2[C@@](C)(C[C@@H](O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]23C)[C@@H]1[C@H]1CC(=O)[C@H](O)C(C)(C)O[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H48O9/c1-16(34)41-28-17(12-18(35)27(39)30(4,5)42-28)25-20(40-9)13-22-32(25,7)15-19(36)26-31(6)11-10-23(37)29(2,3)21(31)14-24(38)33(22,26)8/h10-11,13,17,19-21,24-28,36,38-39H,12,14-15H2,1-9H3/t17-,19-,20-,21+,24-,25-,26-,27+,28+,31+,32-,33-/m1/s1

> <INCHI_KEY>
KMNSJPMVDNEWJA-YNWRAFMQSA-N

> <FORMULA>
C33H48O9

> <MOLECULAR_WEIGHT>
588.738

> <EXACT_MASS>
588.329833126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48382381061847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate

> <JCHEM_LOGP>
2.2239003353333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.355306366390526

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.277341825625177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.85923672074854

> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003

> <JCHEM_REFRACTIVITY>
155.7699

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.327  -5.898   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.724  -3.997   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.916  -3.022   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.312  -3.673   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.897  -1.482   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.276  -0.797   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.681  -0.537   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.874   0.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.004   0.842   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.816  -0.898   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.467  -2.294   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.006  -2.313   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.793  -0.989   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.039   0.354   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.333  -1.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8   27                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   25                                                  
CONECT   12   11   13   14   21                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    5   11   26                                             
CONECT   26   25                                                            
CONECT   27    6    3   28                                                  
CONECT   28   27   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   28   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-Dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetic acid	Generator

Chemical Formula

C₃₃H₄₈O₉

Average Mass

588.7380 Da

Monoisotopic Mass

588.32983 Da

IUPAC Name

(2R,3R,6R)-3-[(1R,2S,7R,9R,10R,13R,14S,15S,17R)-9,17-dihydroxy-13-methoxy-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C=C2[C@@](C)(C[C@@H](O)[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]23C)[C@@H]1[C@H]1CC(=O)[C@H](O)C(C)(C)O[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C33H48O9/c1-16(34)41-28-17(12-18(35)27(39)30(4,5)42-28)25-20(40-9)13-22-32(25,7)15-19(36)26-31(6)11-10-23(37)29(2,3)21(31)14-24(38)33(22,26)8/h10-11,13,17,19-21,24-28,36,38-39H,12,14-15H2,1-9H3/t17-,19-,20-,21+,24-,25-,26-,27+,28+,31+,32-,33-/m1/s1

InChI Key

KMNSJPMVDNEWJA-YNWRAFMQSA-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

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
24-hydroxysteroid
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
3-oxo-5-alpha-steroid
7-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Delta-1-steroid
Steroid
Cyclohexenone
Oxepane
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
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	2.22	ChemAxon
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.77 m³·mol⁻¹	ChemAxon
Polarizability	64.48 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	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

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162919176

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate (NP0296148)

MOL for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

3D MOL for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

3D SDF for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

3D-SDF for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

PDB for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

3D PDB for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

SMILES for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

INCHI for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

Structure for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)

3D Structure for NP0296148 ((2r,3r,6r)-3-[(1s,2r,3br,4r,5ar,9as,9br,10r,11as)-4,10-dihydroxy-2-methoxy-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-7,7-dimethyl-5-oxooxepan-2-yl acetate)