NP-MRD: Showing NP-Card for (1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol (NP0221869)

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Record Information

Version

1.0

Created at

2022-09-05 23:33:16 UTC

Updated at

2022-09-05 23:33:16 UTC

NP-MRD ID

NP0221869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol

Description

(1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]Heptane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-5'-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol is found in Cleome amblyocarpa. Based on a literature review very few articles have been published on (1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]Heptane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane]-5'-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201332D          

 34 39  0  0  1  0            999 V2000
   -4.4423   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3444   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7077   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8451    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0705    0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0520   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3976   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2406    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7433    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6635    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6182    1.2309    0.0000 O   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  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
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
  9 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END


  Mrv1652309062201332D          

 34 39  0  0  1  0            999 V2000
   -4.4423   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4813    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6630    0.2607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3444   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0263    0.0514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7077   -0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3449    0.8124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8451    1.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    0.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0705    0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0520   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3976   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.4482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2406    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    1.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7433    1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.9170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6635    1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818    1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3001    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    1.1263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6182    1.2309    0.0000 O   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  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
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
  9 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0221869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@]12CC[C@](C)(O1)[C@]1(CC[C@]3(C)[C@@H]1CC[C@@H]1[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]31C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1

> <INCHI_KEY>
KDJXPNZPMKGUCB-VLULGRNJSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.726

> <EXACT_MASS>
474.37091009

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.25274886108293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-5'-ol

> <JCHEM_LOGP>
5.601893123333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489433390177712

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.364973458763306

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8348953147692125

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
133.9226

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-5'-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.292  -0.856   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.365   0.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.867   0.343   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.838   0.487   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.243  -0.934   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.715  -1.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.782   0.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.188  -1.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.377   1.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.444   2.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.917   2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.322   1.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.132   0.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.097  -0.922   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.378  -1.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.255  -0.099   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.609  -1.598   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.524  -0.040   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.790   0.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.182   0.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.575  -0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.840   1.571   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.525  -1.214   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.663   2.371   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.271   3.029   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.005   2.152   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.387   2.810   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.233   1.146   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.905   1.712   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.972   2.937   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.499   3.132   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.027   3.328   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.960   2.102   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.487   2.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   16                                             
CONECT    8    7                                                            
CONECT    9    7   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   18   26                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12    7   17                                             
CONECT   17   16                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   24   28                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   13   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   19                                                       
CONECT   29    9    4   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₄

Average Mass

474.7260 Da

Monoisotopic Mass

474.37091 Da

IUPAC Name

(1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-5'-ol

Traditional Name

(1S,1'R,2R,2'R,4R,5'R,7'S,10'R,11'R,15'S)-4-(2-hydroxypropan-2-yl)-1,2',6',6',10',11'-hexamethyl-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-5'-ol

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@]12CC[C@](C)(O1)[C@]1(CC[C@]3(C)[C@@H]1CC[C@@H]1[C@@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@@]31C)O2

InChI Identifier

InChI=1S/C30H50O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1

InChI Key

KDJXPNZPMKGUCB-VLULGRNJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cleome amblyocarpa	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
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-alpha-hydroxysteroid
Steroid
Ketal
Oxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	5.6	ChemAxon
pKa (Strongest Acidic)	13.36	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.92 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162889913

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol (NP0221869)

MOL for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

3D MOL for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

3D SDF for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

3D-SDF for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

PDB for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

3D PDB for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

SMILES for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

INCHI for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

Structure for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)

3D Structure for NP0221869 ((1s,2r,3'ar,3'br,4r,5'as,7'r,9'ar,9'br,11'as)-4-(2-hydroxypropan-2-yl)-1,3'a,3'b,6',6',9'a-hexamethyl-dodecahydro-3,7-dioxaspiro[bicyclo[2.2.1]heptane-2,1'-cyclopenta[a]phenanthren]-7'-ol)