NP-MRD: Showing NP-Card for (1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate (NP0242972)

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Record Information

Version

2.0

Created at

2022-09-07 03:25:36 UTC

Updated at

2022-09-07 03:25:36 UTC

NP-MRD ID

NP0242972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate

Description

Petrosaspongiolide A belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate is found in Petrosaspongia nigra. Based on a literature review very few articles have been published on Petrosaspongiolide A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205252D          

 33 38  0  0  1  0            999 V2000
    0.4011    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    3.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    2.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7741    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    1.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0262    0.8974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5787    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3855    0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399    1.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4468    1.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1924    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9992    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8061    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2074    2.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    3.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3419    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.8542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5350    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011    0.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3549    0.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.9394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0097    1.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    2.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822    2.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    1.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498    1.1383    0.0000 O   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  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 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
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  1  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
 25 33  1  1  0  0  0
M  END

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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    4.5303   -0.4755   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3768   -0.2746   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1140    0.5616    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    1.3959    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.8088    0.0821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4638    1.9350   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324   -1.5703    1.6129 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6067   -0.9607    3.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8306    0.0761   -2.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    1.4508   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8815   -0.0540   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1575   -1.8038   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072205252D          

 33 38  0  0  1  0            999 V2000
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  1  0  0  0
 25 33  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0242972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]2(C)CCC2C(C)(C)CCC[C@]32C)[C@@H]2O[C@H]3OC(=O)C[C@]13O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22+,23+,25-,26-,27-/m0/s1

> <INCHI_KEY>
CWBFEEAOFCIILT-VOYAUBRZSA-N

> <FORMULA>
C27H40O6

> <MOLECULAR_WEIGHT>
460.611

> <EXACT_MASS>
460.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.539124004698294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-yl acetate

> <JCHEM_LOGP>
5.040974978333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.43608170168071

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1743073395013335

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
119.40519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-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       0.749   7.299   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.395   5.901   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.508   4.643   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.929   5.762   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.575   4.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.178   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.124   3.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.649   1.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.680   0.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.186   0.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.661   2.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.167   2.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.692   1.174   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.199   1.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.705   1.816   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.180   3.281   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.148   4.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.454   5.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.570   5.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.642   4.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.611   5.247   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.105   4.926   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.630   3.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.599   4.605   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.109   0.935   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.529   0.443   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.554   1.753   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.018   2.078   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.160   3.619   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.490   4.396   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.273   4.224   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.454   3.125   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.453   2.125   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   11    7   24                                             
CONECT   24   23                                                            
CONECT   25    8   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   27    5   33                                             
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₆

Average Mass

460.6110 Da

Monoisotopic Mass

460.28249 Da

IUPAC Name

(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-yl acetate

Traditional Name

(1S,2R,4R,5S,13S,17S,18S,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0^{1,20}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@H](CCC3[C@@]2(C)CCC2C(C)(C)CCC[C@]32C)[C@@H]2O[C@H]3OC(=O)C[C@]13O2

InChI Identifier

InChI=1S/C27H40O6/c1-15(28)30-20-13-17-16(22-32-23-27(20,33-22)14-21(29)31-23)7-8-19-25(17,4)12-9-18-24(2,3)10-6-11-26(18,19)5/h16-20,22-23H,6-14H2,1-5H3/t16-,17+,18?,19?,20+,22+,23+,25-,26-,27-/m0/s1

InChI Key

CWBFEEAOFCIILT-VOYAUBRZSA-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

Species Name	Source	Reference
Petrosaspongia nigra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Gamma butyrolactone
Dicarboxylic acid or derivatives
Tetrahydrofuran
Meta-dioxolane
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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	5.04	ChemAxon
pKa (Strongest Acidic)	17.44	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	119.41 m³·mol⁻¹	ChemAxon
Polarizability	51.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

102426148

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,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate (NP0242972)

MOL for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

3D MOL for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

3D SDF for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

3D-SDF for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

PDB for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

3D PDB for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

SMILES for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

INCHI for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

Structure for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)

3D Structure for NP0242972 ((1s,2r,4r,5s,13s,17s,18s,20s)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.0¹,²⁰.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-2-yl acetate)