NP-MRD: Showing NP-Card for 12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione (NP0224753)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-06 03:15:55 UTC

Updated at

2022-09-06 03:15:55 UTC

NP-MRD ID

NP0224753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione

Description

12-Hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosane-9,25-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione is found in Styrax tonkinensis. 12-Hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]Pentacosane-9,25-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231520042D          

 35 41  0  0  0  0            999 V2000
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
  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
 14 15  1  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END


  Mrv1533004231520042D          

 35 41  0  0  0  0            999 V2000
    1.1935   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9391    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    1.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9711    0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7961    0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720    0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7931   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9682   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5571   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247   -1.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -1.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0072   -0.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456   -0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -0.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
  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
 14 15  1  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
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC23CCC4(C)C(OC2=O)(C2OC2C2C5(C)CCC(=O)C(C)(C)C5C(O)CC42C)C3C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3

> <INCHI_KEY>
BJHPXVYFOSPVSF-UHFFFAOYSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.0241071720893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.928151001333333

> <ALOGPS_LOGS>
-5.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.43652233507634

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.88109569114177

> <JCHEM_PKA_STRONGEST_BASIC>
-2.85080239158869

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
130.63949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       2.228  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.263  -2.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.206  -3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.960  -1.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.021   0.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.383   0.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.265   2.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.860   2.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.509   0.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.353   1.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.066   0.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.229   2.126   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.839   1.926   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.379   1.923   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.152   3.255   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.146   0.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.686   0.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.422   2.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.134   1.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.453  -0.751   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.993  -0.754   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.681  -2.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.141  -2.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.373  -0.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.601  -2.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.833  -0.741   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.073  -2.093   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.308  -3.429   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.533  -2.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.613  -0.786   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.043  -1.846   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.885  -0.746   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.421  -1.223   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.686  -0.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.626  -1.569   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   35                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   32   34                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   26                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   11   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29    9   31   34                                             
CONECT   31   30   32                                                       
CONECT   32   31    6   33                                                  
CONECT   33   32                                                            
CONECT   34   30    6   35                                                  
CONECT   35   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione

Traditional Name

12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione

CAS Registry Number

Not Available

SMILES

CC1(C)CCC23CCC4(C)C(OC2=O)(C2OC2C2C5(C)CCC(=O)C(C)(C)C5C(O)CC42C)C3C1

InChI Identifier

InChI=1S/C30H44O5/c1-24(2)10-12-29-13-11-28(7)27(6)14-16(31)20-25(3,4)18(32)8-9-26(20,5)21(27)19-22(34-19)30(28,17(29)15-24)35-23(29)33/h16-17,19-22,31H,8-15H2,1-7H3

InChI Key

BJHPXVYFOSPVSF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Styrax tonkinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Caprolactone
Oxepane
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.32	ALOGPS
logP	4.93	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.64 m³·mol⁻¹	ChemAxon
Polarizability	55.02 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73022006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione (NP0224753)

MOL for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

3D MOL for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

3D SDF for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

3D-SDF for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

PDB for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

3D PDB for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

SMILES for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

INCHI for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

Structure for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)

3D Structure for NP0224753 (12-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.0¹,¹⁵.0²,⁴.0⁵,¹⁴.0⁶,¹¹.0¹⁸,²³]pentacosane-9,25-dione)