NP-MRD: Showing NP-Card for (4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone (NP0226485)

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Record Information

Version

2.0

Created at

2022-09-06 05:32:15 UTC

Updated at

2022-09-06 05:32:15 UTC

NP-MRD ID

NP0226485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone

Description

Zoanthaminone belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. (4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone was first documented in 2003 (PMID: 12713841). Based on a literature review very few articles have been published on Zoanthaminone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207322D          

 37 43  0  0  1  0            999 V2000
    1.0240    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    2.6602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2569    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.3683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8379    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2476    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    0.4727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0863    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.5749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4538    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5920   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317    1.1329    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  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
 16 34  1  0  0  0  0
 27 34  1  0  0  0  0
 32 35  1  6  0  0  0
 27 35  1  6  0  0  0
 12 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
  2 37  1  0  0  0  0
M  END


  Mrv1652309062207322D          

 37 43  0  0  1  0            999 V2000
    1.0240    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535    1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    3.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    2.6602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2569    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    1.3683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8379    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2377    0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0302   -0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070   -0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093   -0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8310    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.0901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2476    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    0.4727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9956   -0.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.2222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0863    0.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    0.5749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4538    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1259   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5920   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317    1.1329    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  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
 16 34  1  0  0  0  0
 27 34  1  0  0  0  0
 32 35  1  6  0  0  0
 27 35  1  6  0  0  0
 12 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  6  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2CN3[C@](CC[C@@]4(C)[C@@]5(C)CC(=O)OC34C(=O)C3(C)[C@@H]4CC(C)=CC(=O)C4[C@@H](C)C(=O)[C@H]53)(C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO6/c1-15-10-19-22(20(32)11-15)17(3)23(34)24-26(4)13-21(33)37-30(25(35)28(19,24)6)27(26,5)7-8-29-12-16(2)9-18(36-29)14-31(29)30/h11,16-19,22,24H,7-10,12-14H2,1-6H3/t16-,17+,18+,19+,22?,24+,26-,27-,28?,29-,30?/m0/s1

> <INCHI_KEY>
MXINPMPTHWBNPF-AMQQOLNISA-N

> <FORMULA>
C30H39NO6

> <MOLECULAR_WEIGHT>
509.643

> <EXACT_MASS>
509.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38416537027513

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-2,8,11,25-tetrone

> <JCHEM_LOGP>
5.208238385333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.983466657110284

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.220637182064742

> <JCHEM_PKA_STRONGEST_BASIC>
-0.03087199671963159

> <JCHEM_POLAR_SURFACE_AREA>
89.97999999999999

> <JCHEM_REFRACTIVITY>
135.85240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-2,8,11,25-tetrone

> <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       1.912   2.516   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.460   2.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.586   4.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.978   5.184   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.778   6.788   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.244   4.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.637   4.966   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.946   6.554   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.903   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.033   5.252   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.777   2.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.164   2.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.044   0.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.865   0.446   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.202  -0.399   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.523  -0.946   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.973  -1.465   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.365  -0.807   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.777  -1.675   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.884   0.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.226   2.035   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.662   2.800   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.502   0.882   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.325  -0.412   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.461   1.752   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.922   1.772   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.125   0.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.894   1.515   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.358   1.073   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.847   2.201   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.102  -0.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.329  -1.600   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.838  -2.231   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       5.961  -1.012   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       4.159  -0.552   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.118   2.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.726   2.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   36                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   14   36                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   16   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34   35                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   16   27                                                  
CONECT   35   32   27                                                       
CONECT   36   12    6   37                                                  
CONECT   37   36    2                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₉NO₆

Average Mass

509.6430 Da

Monoisotopic Mass

509.27774 Da

IUPAC Name

(4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-2,8,11,25-tetrone

Traditional Name

(4R,10R,12R,13S,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-2,8,11,25-tetrone

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2CN3[C@](CC[C@@]4(C)[C@@]5(C)CC(=O)OC34C(=O)C3(C)[C@@H]4CC(C)=CC(=O)C4[C@@H](C)C(=O)[C@H]53)(C1)O2

InChI Identifier

InChI=1S/C30H39NO6/c1-15-10-19-22(20(32)11-15)17(3)23(34)24-26(4)13-21(33)37-30(25(35)28(19,24)6)27(26,5)7-8-29-12-16(2)9-18(36-29)14-31(29)30/h11,16-19,22,24H,7-10,12-14H2,1-6H3/t16-,17+,18+,19+,22?,24+,26-,27-,28?,29-,30?/m0/s1

InChI Key

MXINPMPTHWBNPF-AMQQOLNISA-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 azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Quinolidine
Azepane
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Alpha-acyloxy ketone
Oxane
Piperidine
Oxazolidine
Carboxylic acid ester
Hemiaminal
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen 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
logP	5.21	ChemAxon
pKa (Strongest Acidic)	17.22	ChemAxon
pKa (Strongest Basic)	-0.031	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.98 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.85 m³·mol⁻¹	ChemAxon
Polarizability	54.38 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32778344

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11969925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Villar RM, Gil-Longo J, Daranas AH, Souto ML, Fernandez JJ, Peixinho S, Barral MA, Santafe G, Rodriguez J, Jimenez C: Evaluation of the effects of several zoanthamine-type alkaloids on the aggregation of human platelets. Bioorg Med Chem. 2003 May 15;11(10):2301-6. doi: 10.1016/s0968-0896(03)00107-x. [PubMed:12713841 ]
LOTUS database [Link]

Showing NP-Card for (4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone (NP0226485)

MOL for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

3D MOL for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

3D SDF for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

3D-SDF for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

PDB for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

3D PDB for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

SMILES for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

INCHI for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

Structure for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)

3D Structure for NP0226485 ((4r,10r,12r,13s,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-2,8,11,25-tetrone)