NP-MRD: Showing NP-Card for 13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione (NP0302011)

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Record Information

Version

2.0

Created at

2022-09-10 15:18:12 UTC

Updated at

2022-09-10 15:18:12 UTC

NP-MRD ID

NP0302011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione

Description

13'-Hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-ene-2,5-dione belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Based on a literature review very few articles have been published on 13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-ene-2,5-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217182D          

 25 29  0  0  0  0            999 V2000
   -0.2697   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.0977    0.0000 N   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
  3  4  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 25  1  0  0  0  0
M  END

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.7813   -0.7781   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.1067    0.8038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8443    1.3975    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    1.5723   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.2629   -1.0536 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    0.2096   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -0.7743   -0.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0560   -0.9775   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.3774   -0.4904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7385   -1.5515    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -1.1514    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -1.7616    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287    0.0634   -0.4507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5200    0.9046   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    0.3744   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    1.1433   -2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    0.4196    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    0.2883    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.8538    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0207   -0.3687    0.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2494    0.1773    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041   -0.4120    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1081   -1.8335   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -2.8566    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -2.0082   -0.8132 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9136   -1.8411    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -0.2224   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -0.6755   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -0.2944    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210    1.9998    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779    1.6450    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630    2.2569   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4608    2.0768   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    1.2003   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3065   -0.2212   -2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511   -2.0520   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1719   -0.4762   -2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -1.8745    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -2.4448   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    1.6912    0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6332    1.3573   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4250    0.3035   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393    0.3566    1.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376    1.1982    2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596   -0.5665    2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    2.0778   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.4199    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    2.3662    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2206   -1.3361    1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.2407    2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    1.2541    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1779   -3.6676    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 23 25  2  0
 22  2  1  0
 22  5  1  0
 20  7  1  0
 25  7  1  0
  9 15  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  1
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  1
 21 50  1  0
 21 51  1  0
 24 52  1  0
M  END


  Mrv1652309102217182D          

 25 29  0  0  0  0            999 V2000
   -0.2697   -0.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109    0.3528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930   -0.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907    1.0977    0.0000 N   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
  3  4  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  7 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0302011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCN2CC34CC5(CC(=O)N(C)C5=O)C(C)(C)C3CC12C(O)=N4

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)21(4)15(17)25)16(2,3)12(18)7-19(11,22)14(24)20-18/h11-12H,5-10H2,1-4H3,(H,20,24)

> <INCHI_KEY>
LPWPZCOVXHWBIP-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O3

> <MOLECULAR_WEIGHT>
345.443

> <EXACT_MASS>
345.205241741

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.31522283953463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecan]-13'-ene-2,5-dione

> <JCHEM_LOGP>
-1.6464978320588128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.676329167896416

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5348404311685333

> <JCHEM_PKA_STRONGEST_BASIC>
9.252911345753997

> <JCHEM_POLAR_SURFACE_AREA>
73.21000000000001

> <JCHEM_REFRACTIVITY>
91.7818

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecan]-13'-ene-2,5-dione

> <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      -0.503  -1.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.032   0.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.927   1.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.053   2.657   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.592   2.227   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.043   3.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.430   2.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.964   2.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.969   1.379   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.848   2.644   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.322   2.198   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.549   3.129   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       9.354   0.658   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.618  -0.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.899   0.152   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.454  -1.322   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.011   0.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.358  -0.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.473  -1.305   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.447   0.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.012  -0.489   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.600   0.518   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.053   0.644   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.218  -0.362   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.969   2.049   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   20   25                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   15   17                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9   16                                                  
CONECT   16   15                                                            
CONECT   17    9   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17    7   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21    2    5   23                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₇N₃O₃

Average Mass

345.4430 Da

Monoisotopic Mass

345.20524 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCN2CC34CC5(CC(=O)N(C)C5=O)C(C)(C)C3CC12C(O)=N4

InChI Identifier

InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)21(4)15(17)25)16(2,3)12(18)7-19(11,22)14(24)20-18/h11-12H,5-10H2,1-4H3,(H,20,24)

InChI Key

LPWPZCOVXHWBIP-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 indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indolizidine
Tetrahydropyridine
Carboxylic acid imide, n-substituted
Piperidine
Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Cyclic carboximidic acid
Carboxylic acid imide
Dicarboximide
Pyrrolidine
Lactam
Tertiary aliphatic amine
Amino acid or derivatives
Tertiary amine
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organic oxide
Amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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

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

162842606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione (NP0302011)

MOL for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

3D MOL for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

3D SDF for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

3D-SDF for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

PDB for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

3D PDB for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

SMILES for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

INCHI for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

Structure for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)

3D Structure for NP0302011 (13'-hydroxy-1,4',4',12'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-ene-2,5-dione)