NP-MRD: Showing NP-Card for 9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate (NP0251348)

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Record Information

Version

2.0

Created at

2022-09-07 14:31:22 UTC

Updated at

2022-09-07 14:31:22 UTC

NP-MRD ID

NP0251348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate

Description

9,11-Dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on 9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072216312D          

 42 42  0  0  0  0            999 V2000
   -2.8939    2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.8716    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
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END


  Mrv1652309072216312D          

 42 42  0  0  0  0            999 V2000
   -2.8939    2.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3229   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7518   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1808    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4663    1.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    2.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209    2.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1298   -1.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2548   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -0.8716    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
  2  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(C)C(O)C(C)CC(C)C(OC(C)=O)C(C)CC(C)C1OC(=O)C(C)N=C(O)CC(O)CC(O)C(C)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H59NO9/c1-16-11-18(3)31(42-32(40)23(8)33-28(38)15-26(36)14-27(16)37)21(6)13-20(5)30(41-25(10)35)19(4)12-17(2)29(39)22(7)24(9)34/h16-24,26-27,29-31,34,36-37,39H,11-15H2,1-10H3,(H,33,38)

> <INCHI_KEY>
QZLGIODWRGGKBZ-UHFFFAOYSA-N

> <FORMULA>
C32H59NO9

> <MOLECULAR_WEIGHT>
601.822

> <EXACT_MASS>
601.418982484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
67.65983686155671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate

> <JCHEM_LOGP>
3.7047541756666647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.307485296835253

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.418012662474521

> <JCHEM_PKA_STRONGEST_BASIC>
1.5146282467263386

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
160.06480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate

> <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      -5.402   4.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.402   3.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.736   2.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.068   2.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.068   1.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.402   0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.402  -1.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.736   1.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.069   0.230   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.069  -1.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.403   1.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -9.403   2.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -10.737   0.230   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.737  -1.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.070   1.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.404   0.230   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -12.070   2.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.735   0.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.735  -1.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.401   1.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.067   0.230   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.067  -1.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.266   1.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.091   1.995   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.674   3.421   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.137   4.730   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.210   3.307   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.621   1.823   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.586   4.280   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.011   3.697   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.229   4.640   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.219   2.171   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.644   1.588   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.862   2.531   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.852   0.062   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.634  -0.881   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.842  -2.407   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.209  -0.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001   1.228   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.991  -1.241   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.566  -0.658   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.369  -1.627   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   41                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   23   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Value	Source
9,11-Dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₉NO₉

Average Mass

601.8220 Da

Monoisotopic Mass

601.41898 Da

IUPAC Name

9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate

Traditional Name

9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(O)C(C)C(O)C(C)CC(C)C(OC(C)=O)C(C)CC(C)C1OC(=O)C(C)N=C(O)CC(O)CC(O)C(C)CC1C

InChI Identifier

InChI=1S/C32H59NO9/c1-16-11-18(3)31(42-32(40)23(8)33-28(38)15-26(36)14-27(16)37)21(6)13-20(5)30(41-25(10)35)19(4)12-17(2)29(39)22(7)24(9)34/h16-24,26-27,29-31,34,36-37,39H,11-15H2,1-10H3,(H,33,38)

InChI Key

QZLGIODWRGGKBZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.7	ChemAxon
pKa (Strongest Acidic)	5.42	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.06 m³·mol⁻¹	ChemAxon
Polarizability	67.66 Å³	ChemAxon
Number of Rings	1	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

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

163064222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate (NP0251348)

MOL for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

3D MOL for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

3D SDF for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

3D-SDF for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

PDB for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

3D PDB for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

SMILES for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

INCHI for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

Structure for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)

3D Structure for NP0251348 (9,11-dihydroxy-4,6,8,10-tetramethyl-2-(5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl)dodecan-5-yl acetate)