NP-MRD: Showing NP-Card for (1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione (NP0256401)

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Record Information

Version

2.0

Created at

2022-09-07 21:12:54 UTC

Updated at

2022-09-07 21:12:55 UTC

NP-MRD ID

NP0256401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione

Description

ADC toxin 1 belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione is found in Streptomyces globisporus. Based on a literature review very few articles have been published on ADC toxin 1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072223122D          

 41 44  0  0  1  0            999 V2000
    3.0523    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0910    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0855    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    1.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5560    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6562    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   -0.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4365   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -2.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0787   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -3.2545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7871   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -3.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4131   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -4.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3363   -4.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -3.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3946   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3325   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -1.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5617   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  5  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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  1  0  0  0
 18 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 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
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 32 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
M  END


  Mrv1652309072223122D          

 41 44  0  0  1  0            999 V2000
    3.0523    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0910    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0855    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    1.8527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5560    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.4884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6562    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   -0.4962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4365   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -2.1303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0787   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -3.2545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7871   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -3.9795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4131   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -4.1846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3363   -4.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -3.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3946   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3325   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -1.0276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5617   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  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  6  0  0  0
  5  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 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  1  0  0  0
 18 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 28 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
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 32 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  3 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O9/c1-7-22-16-25-10-13-27(38-25)19(4)30(33)36-18(3)15-24-9-12-28(37-24)20(5)31(34)40-23(8-2)17-26-11-14-29(39-26)21(6)32(35)41-22/h18-29H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+/m1/s1

> <INCHI_KEY>
MXZXIBZNZUOHER-VHWZNAHMSA-N

> <FORMULA>
C32H52O9

> <MOLECULAR_WEIGHT>
580.759

> <EXACT_MASS>
580.361133254

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19920954716898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

> <JCHEM_LOGP>
5.121346513000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.694960209687354

> <JCHEM_POLAR_SURFACE_AREA>
106.59000000000002

> <JCHEM_REFRACTIVITY>
151.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.698   2.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.202   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.240   2.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.503   3.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.952   3.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.360   2.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.898   2.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.441   3.458   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.238   4.420   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.396   2.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.158   4.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.574   1.786   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.711   2.823   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.454   0.522   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.977  -0.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.481  -0.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.108  -2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.837  -3.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.814  -5.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.983  -6.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.493  -6.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.403  -4.538   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.926  -7.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.704  -8.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.478  -7.952   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.808  -9.456   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.944  -8.082   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.428  -7.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.961  -9.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.457  -9.609   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.033  -7.157   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.856  -6.165   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.337  -6.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.629  -5.047   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.711  -3.952   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.087  -4.642   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.322  -1.918   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.782  -1.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.593  -0.402   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.125   0.064   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.247   0.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   32                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    3                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₉

Average Mass

580.7590 Da

Monoisotopic Mass

580.36113 Da

IUPAC Name

(1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

Traditional Name

(1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

CAS Registry Number

Not Available

SMILES

CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1

InChI Identifier

InChI=1S/C32H52O9/c1-7-22-16-25-10-13-27(38-25)19(4)30(33)36-18(3)15-24-9-12-28(37-24)20(5)31(34)40-23(8-2)17-26-11-14-29(39-26)21(6)32(35)41-22/h18-29H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+/m1/s1

InChI Key

MXZXIBZNZUOHER-VHWZNAHMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces globisporus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Oxolane
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	5.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	151.06 m³·mol⁻¹	ChemAxon
Polarizability	65.2 Å³	ChemAxon
Number of Rings	4	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

9551592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11376675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione (NP0256401)

MOL for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D MOL for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D SDF for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D-SDF for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

PDB for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D PDB for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

SMILES for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

INCHI for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

Structure for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D Structure for NP0256401 ((1s,2s,5r,7r,10s,11s,14r,16r,19s,20s,23r,25r)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)