NP-MRD: Showing NP-Card for 10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde (NP0304234)

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Record Information

Version

2.0

Created at

2022-09-10 19:10:58 UTC

Updated at

2022-09-10 19:10:58 UTC

NP-MRD ID

NP0304234

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

Description

10-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde belongs to the class of organic compounds known as 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton. Based on a literature review very few articles have been published on 10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]Hentriaconta-1(17),18(30),19(27),28-tetraene-11-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221102D          

 45 52  0  0  0  0            999 V2000
   -8.0814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4448   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3084   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 45  1  0  0  0  0
M  END

     RDKit          3D

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 40 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 26 72  1  6
 25 70  1  0
 25 71  1  0
 24 68  1  0
 24 69  1  0
 23 67  1  6
 22 65  1  0
 22 66  1  0
 15 61  1  0
 13 60  1  0
 12 59  1  0
  8 58  1  1
 21 64  1  1
 20 62  1  0
 20 63  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
M  END


  Mrv1652309102221102D          

 45 52  0  0  0  0            999 V2000
   -8.0814   -1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2631   -1.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1580   -2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3682   -0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1267   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3084   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903    0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8082   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091    0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1264   -2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -2.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -3.0765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -3.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -3.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028   -2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4209   -1.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2392   -1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7394   -2.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214   -3.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -0.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531    0.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -2.1563    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  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
 15 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 23 43  1  0  0  0  0
 20 43  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 12 45  1  0  0  0  0
  5 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CC(O)C2(C=O)C(CCC3(C)C2CCC2CC4=C(NC5=CC=C6C(=O)C7C(CC6=C45)C(C)(C)OC7(C)C)C32C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3

> <INCHI_KEY>
PEJCOIYIVMELDV-UHFFFAOYSA-N

> <FORMULA>
C38H51NO6

> <MOLECULAR_WEIGHT>
617.827

> <EXACT_MASS>
617.371638366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.30110825709656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

> <JCHEM_LOGP>
4.419788555333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.392331265232013

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.9080162007693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076330034996584

> <JCHEM_POLAR_SURFACE_AREA>
108.85

> <JCHEM_REFRACTIVITY>
172.91250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

> <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     -15.085  -3.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.558  -2.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.362  -4.524   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -13.754  -1.469   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -12.030  -2.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.436  -1.379   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.909  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.315   0.238   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.975  -2.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.382  -0.987   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.417   0.553   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.569  -3.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.636  -5.054   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.108  -4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.514  -3.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.581  -4.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.448  -2.212   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.854  -0.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.327  -0.595   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.393  -1.819   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.858  -1.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.503  -3.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.819  -4.244   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -3.464  -5.743   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.929  -5.868   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.996  -7.093   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.532  -6.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.126  -5.476   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.192  -4.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.336  -4.448   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.786  -2.830   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.313  -2.634   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.247  -3.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.653  -5.280   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.587  -6.505   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.700  -3.350   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.055  -4.848   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.228  -3.153   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.665  -1.810   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.189  -1.368   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.459   0.148   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.032  -0.352   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.987  -3.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.951  -4.780   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -11.097  -4.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12   17                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   43                                             
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   22   25                                                  
CONECT   31   29   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   32   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   23   20   15   44                                             
CONECT   44   43                                                            
CONECT   45   12    5                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₁NO₆

Average Mass

617.8270 Da

Monoisotopic Mass

617.37164 Da

IUPAC Name

10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0^{2,15}.0^{3,12}.0^{6,11}.0^{18,30}.0^{19,27}.0^{21,25}]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CC(O)C2(C=O)C(CCC3(C)C2CCC2CC4=C(NC5=CC=C6C(=O)C7C(CC6=C45)C(C)(C)OC7(C)C)C32C)O1

InChI Identifier

InChI=1S/C38H51NO6/c1-33(2,43)28-17-26(41)38(18-40)25-12-9-19-15-22-29-21-16-23-30(35(5,6)45-34(23,3)4)31(42)20(21)10-11-24(29)39-32(22)37(19,8)36(25,7)14-13-27(38)44-28/h10-11,18-19,23,25-28,30,39,41,43H,9,12-17H2,1-8H3

InChI Key

PEJCOIYIVMELDV-UHFFFAOYSA-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 19-oxosteroids. These are steroid derivatives carrying a C=O group at the 19-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

19-oxosteroids

Alternative Parents

Substituents

19-oxosteroid
Naphthopyran
Naphthofuran
Naphthalene
Tetralin
3-alkylindole
Indole
Indole or derivatives
Aryl alkyl ketone
Aryl ketone
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Oxolane
Pyrrole
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Azacycle
Dialkyl ether
Ether
Oxacycle
Organic oxide
Aldehyde
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.42	ChemAxon
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	172.91 m³·mol⁻¹	ChemAxon
Polarizability	72.3 Å³	ChemAxon
Number of Rings	8	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

73063958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde (NP0304234)

MOL for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

3D MOL for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

3D SDF for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

3D-SDF for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

PDB for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

3D PDB for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

SMILES for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

INCHI for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

Structure for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)

3D Structure for NP0304234 (10-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,22,22,24,24-hexamethyl-26-oxo-7,23-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0¹⁹,²⁷.0²¹,²⁵]hentriaconta-1(17),18,27,29-tetraene-11-carbaldehyde)