NP-MRD: Showing NP-Card for (2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone (NP0286552)

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Record Information

Version

2.0

Created at

2022-09-09 15:10:51 UTC

Updated at

2022-09-09 15:10:51 UTC

NP-MRD ID

NP0286552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092217102D          

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M  END

     RDKit          3D

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 48 95  1  0
 48 96  1  0
  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  6 56  1  0
M  END


  Mrv1652309092217102D          

 48 54  0  0  1  0            999 V2000
    9.0506    0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063   -0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641    1.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    3.4271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0085    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642    2.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0926    1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8954   -0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430    1.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3351    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143    3.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    2.2536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9403    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599    3.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1612    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778    3.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3721    4.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6042    3.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    4.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7913    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0220    4.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6027    3.4428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4277    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0286552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C2O[C@]3(C4=C2C(=C(O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C4=O)C(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C3C(=O)C(C(C)C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O8/c1-17(2)19-26(41)25-24(30(45)27(19)42)39(10)16-12-14-37(7,8)34(39)35(47)40(25)23-21-22(29(44)28(43)20(18(3)4)32(21)48-40)38(9)15-11-13-36(5,6)33(38)31(23)46/h17-18,33-34,42,44H,11-16H2,1-10H3/t33-,34-,38+,39+,40-/m0/s1

> <INCHI_KEY>
SZZADLRUDHFSGI-IUSUWJDASA-N

> <FORMULA>
C40H48O8

> <MOLECULAR_WEIGHT>
656.816

> <EXACT_MASS>
656.334918506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.80921669434971

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,4aS,7'S,9S,10aS)-6,15'-dihydroxy-1,1,2',4a,6',6'-hexamethyl-7,13'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone

> <JCHEM_LOGP>
6.732724317333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.608744685154534

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.467723408103472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.984566854468709

> <JCHEM_POLAR_SURFACE_AREA>
135.04

> <JCHEM_REFRACTIVITY>
184.4639

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,4aS,7'S,9S,10aS)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone

> <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      16.894   1.048   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.354   1.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.572  -0.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.597   2.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.380   3.730   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.920   3.716   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.622   5.071   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.405   6.397   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.082   5.086   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.300   3.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.057   2.418   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.275   1.092   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.760   3.774   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.373   2.361   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.219   1.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.204  -0.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.531  -0.981   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.516  -2.521   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.871  -0.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.863  -0.956   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.849  -2.496   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.537  -0.173   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.196  -0.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.552   1.367   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.892   2.124   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.227   3.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.092   4.669   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.427   6.172   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.623   4.207   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.489   5.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.711   6.185   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.778   6.614   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.019   4.786   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.685   3.283   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.820   2.241   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.289   2.703   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.901   1.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.003   5.115   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.109   6.369   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.785   6.441   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.028   7.782   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.595   7.219   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.858   8.783   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.810   9.108   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.350   9.094   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.108   7.753   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.325   6.427   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.865   6.412   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   47                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   26   38                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   15   26                                                  
CONECT   26   25   13   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   24   29   37                                             
CONECT   37   36                                                            
CONECT   38   13   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9   40   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₈

Average Mass

656.8160 Da

Monoisotopic Mass

656.33492 Da

IUPAC Name

(2'S,4aS,7'S,9S,10aS)-6,15'-dihydroxy-1,1,2',4a,6',6'-hexamethyl-7,13'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone

Traditional Name

(2'S,4aS,7'S,9S,10aS)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2O[C@]3(C4=C2C(=C(O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C4=O)C(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C3C(=O)C(C(C)C)=C(O)C1=O

InChI Identifier

InChI=1S/C40H48O8/c1-17(2)19-26(41)25-24(30(45)27(19)42)39(10)16-12-14-37(7,8)34(39)35(47)40(25)23-21-22(29(44)28(43)20(18(3)4)32(21)48-40)38(9)15-11-13-36(5,6)33(38)31(23)46/h17-18,33-34,42,44H,11-16H2,1-10H3/t33-,34-,38+,39+,40-/m0/s1

InChI Key

SZZADLRUDHFSGI-IUSUWJDASA-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

Classification

Not classified

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	6.73	ChemAxon
pKa (Strongest Acidic)	5.47	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	135.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	184.46 m³·mol⁻¹	ChemAxon
Polarizability	71.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone (NP0286552)

MOL for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

3D MOL for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

3D SDF for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

3D-SDF for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

PDB for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

3D PDB for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

SMILES for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

INCHI for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

Structure for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)

3D Structure for NP0286552 ((2's,4as,7's,9s,10as)-6,15'-dihydroxy-7,13'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-11'-oxaspiro[phenanthrene-9,10'-tetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane]-1'(15'),9'(16'),12'-triene-5,8,8',10,14'-pentone)