NP-MRD: Showing NP-Card for (2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate (NP0288535)

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Record Information

Version

2.0

Created at

2022-09-09 18:16:51 UTC

Updated at

2022-09-09 18:16:51 UTC

NP-MRD ID

NP0288535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate

Description

CHEMBL2087166 belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Based on a literature review very few articles have been published on CHEMBL2087166.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220162D          

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M  END

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M  END


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    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4083   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.4442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3578   -2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -3.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -3.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -2.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  1  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  6  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 29 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 19 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0288535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-18(34)41-25-16-23-24(37)15-22-21(30(23,6)17-26(25)42-19(2)35)9-13-31(7)27(10-14-33(22,31)40)32(8,39)28(43-20(3)36)11-12-29(4,5)38/h15,21,23,25-28,38-40H,9-14,16-17H2,1-8H3/t21-,23-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1

> <INCHI_KEY>
MJKOCZIZHOHSNY-OWFCURGQSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.753

> <EXACT_MASS>
606.34039781

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.61511808907629

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5-bis(acetyloxy)-11-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate

> <JCHEM_LOGP>
1.933238435666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.074190349503244

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476257813118831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6274419960888435

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
156.33030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5-bis(acetyloxy)-11-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.028  -1.314   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.551   0.135   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.512  -1.585   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.762  -0.535   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.194  -2.425   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.033  -2.696   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.668  -5.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.248  -6.765   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.829  -8.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.178  -7.345   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.675  -6.184   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.438  -3.701   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.963  -3.490   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.858  -5.127   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.355   2.629   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   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   20                                             
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19    7   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   29   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   25   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   19   23   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₁₀

Average Mass

606.7530 Da

Monoisotopic Mass

606.34040 Da

IUPAC Name

(2R,3R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5-bis(acetyloxy)-11-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate

Traditional Name

(2R,3R)-2-[(1R,2R,4S,5R,7R,11S,14S,15R)-4,5-bis(acetyloxy)-11-hydroxy-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H](CCC(C)(C)O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C33H50O10/c1-18(34)41-25-16-23-24(37)15-22-21(30(23,6)17-26(25)42-19(2)35)9-13-31(7)27(10-14-33(22,31)40)32(8,39)28(43-20(3)36)11-12-29(4,5)38/h15,21,23,25-28,38-40H,9-14,16-17H2,1-8H3/t21-,23-,25+,26-,27-,28+,30+,31+,32+,33+/m0/s1

InChI Key

MJKOCZIZHOHSNY-OWFCURGQSA-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 trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Ecdysteroid
Trihydroxy bile acid, alcohol, or derivatives
25-hydroxysteroid
20-hydroxysteroid
Steroid ester
6-oxosteroid
14-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	1.93	ChemAxon
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	156.33 m³·mol⁻¹	ChemAxon
Polarizability	66.62 Å³	ChemAxon
Number of Rings	4	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

9149286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10974080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate (NP0288535)

MOL for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

3D MOL for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

3D SDF for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

3D-SDF for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

PDB for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

3D PDB for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

SMILES for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

INCHI for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

Structure for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)

3D Structure for NP0288535 ((2r,3r)-2-[(1s,3as,5ar,7r,8s,9ar,9br,11ar)-7,8-bis(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-dihydroxy-6-methylheptan-3-yl acetate)