NP-MRD: Showing NP-Card for (1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate (NP0296830)

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Record Information

Version

2.0

Created at

2022-09-10 06:40:00 UTC

Updated at

2022-09-10 06:40:00 UTC

NP-MRD ID

NP0296830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate

Description

3Beta-Acetoxy-13beta,28-epoxyoleanane-16alpha-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate is found in Embelia schimperi. Based on a literature review very few articles have been published on 3beta-Acetoxy-13beta,28-epoxyoleanane-16alpha-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102208402D          

 36 41  0  0  1  0            999 V2000
    5.6139   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3948   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7453   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    0.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2117    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5684    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9282   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0698   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2701    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1472    1.3601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5662    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0664    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.9050    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
  5  4  1  1  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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 21 28  1  0  0  0  0
 18 28  1  0  0  0  0
 21 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
 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 10 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END


  Mrv1652309102208402D          

 36 41  0  0  1  0            999 V2000
    5.6139   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0442   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -1.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251   -0.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3948   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7453   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    0.5063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2117    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    0.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5684    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509   -0.1767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9282   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0698   -0.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.6062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2701    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114   -1.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185   -1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -1.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -0.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.2198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1472    1.3601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5662    2.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    0.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0664    1.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.9050    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
  5  4  1  1  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  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 27  1  1  0  0  0
 21 28  1  0  0  0  0
 18 28  1  0  0  0  0
 21 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
 18 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  6  0  0  0
 10 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24OC[C@@]5(CCC(C)(C)C[C@@H]25)[C@H](O)C[C@@]34C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-25,34H,9-19H2,1-8H3/t21-,22+,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1

> <INCHI_KEY>
RMULYENLFAKEHH-HXWUASAJSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99877613471011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl acetate

> <JCHEM_LOGP>
5.818621039666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.595926460591862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9755417661371197

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
141.44

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl acetate

> <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      10.479  -3.152   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.283  -1.838   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.822  -1.877   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.546  -0.485   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.007  -0.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.204  -1.760   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.664  -1.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.928  -0.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.125  -1.683   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.731   0.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.995   2.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.456   2.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.652   1.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.928   2.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.388  -0.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.599  -1.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.057  -1.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.217  -0.323   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.130  -1.313   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.488  -0.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.066   1.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.371   0.314   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.315  -1.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.955  -1.946   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.901  -3.161   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.077  -3.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.350  -1.129   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.295   0.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.275   2.539   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.057   3.866   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.331   2.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.082   1.089   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.991   2.626   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.271   0.906   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.363   2.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.597   1.689   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   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28   32                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   21   18                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   18   13   33                                             
CONECT   33   32                                                            
CONECT   34   10    5   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
3b-Acetoxy-13b,28-epoxyoleanane-16a-ol	Generator
3Β-acetoxy-13β,28-epoxyoleanane-16α-ol	Generator

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl acetate

Traditional Name

(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]24OC[C@@]5(CCC(C)(C)C[C@@H]25)[C@H](O)C[C@@]34C)C1(C)C

InChI Identifier

InChI=1S/C32H52O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-25,34H,9-19H2,1-8H3/t21-,22+,23+,24+,25-,28-,29+,30-,31+,32-/m0/s1

InChI Key

RMULYENLFAKEHH-HXWUASAJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Embelia schimperi	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
Oxepane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
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	5.82	ChemAxon
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.44 m³·mol⁻¹	ChemAxon
Polarizability	60 Å³	ChemAxon
Number of Rings	6	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

101426128

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate (NP0296830)

MOL for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

3D MOL for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

3D SDF for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

3D-SDF for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

PDB for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

3D PDB for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

SMILES for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

INCHI for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

Structure for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)

3D Structure for NP0296830 ((1s,2r,4s,5r,8r,10s,13r,14r,17s,18r)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate)