NP-MRD: Showing NP-Card for (1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate (NP0252349)

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Record Information

Version

2.0

Created at

2022-09-07 15:49:38 UTC

Updated at

2022-09-07 15:49:38 UTC

NP-MRD ID

NP0252349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate

Description

Stecholide J belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate was first documented in 1998 (PMID: 9548870). Based on a literature review very few articles have been published on stecholide J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217492D          

 40 43  0  0  1  0            999 V2000
    3.6173   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -3.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.9442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2096   -0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4436   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    0.3824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7727    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5  4  1  6  0  0  0
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  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072217492D          

 40 43  0  0  1  0            999 V2000
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    4.0997    0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3685   -0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.5622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3337   -1.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955   -2.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -2.2107    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 10 17  1  0  0  0  0
 14 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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0252349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4\C=C(C)/C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O12/c1-12-9-19(35-14(3)29)23(37-16(5)31)26(7)21(13(2)11-18(33)22(26)36-15(4)30)24(38-17(6)32)28-20(10-12)39-25(34)27(28,8)40-28/h10-11,18-24,33H,9H2,1-8H3/b12-10-/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28+/m1/s1

> <INCHI_KEY>
VXXBZAXZKYSETM-FNHPPFIMSA-N

> <FORMULA>
C28H36O12

> <MOLECULAR_WEIGHT>
564.584

> <EXACT_MASS>
564.220676599

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4055462023668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-4,12-dien-2-yl acetate

> <JCHEM_LOGP>
0.696924702999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.772837369244435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3355609346924835

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
133.86960000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-4,12-dien-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       6.752  -3.142   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.387  -3.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.728  -5.665   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.493  -3.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.558  -1.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.258  -0.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.893  -1.650   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.828  -3.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.407  -0.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.342   0.714   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.442   1.792   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.757   3.171   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.470   4.536   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.964   3.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.149   4.437   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.209   2.408   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.023   1.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.323   0.602   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.860   2.045   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.878   3.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.360   2.975   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.416   4.675   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.688   1.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.752   2.853   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.452   3.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.117   3.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.417   2.741   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.782   3.454   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.353   1.202   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.653   0.377   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.018   1.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.082   2.629   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.318   0.265   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.988   0.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.288  -0.336   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.923  -1.049   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.223  -1.875   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.158  -3.413   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.458  -4.239   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.793  -4.127   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   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   10   14   18                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   34                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   23   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    5   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₂

Average Mass

564.5840 Da

Monoisotopic Mass

564.22068 Da

IUPAC Name

(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-4,12-dien-2-yl acetate

Traditional Name

(1S,2R,3S,6R,7R,8R,9R,10R,12Z,14S,17R)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0^{1,17}.0^{3,8}]octadeca-4,12-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4\C=C(C)/C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C

InChI Identifier

InChI=1S/C28H36O12/c1-12-9-19(35-14(3)29)23(37-16(5)31)26(7)21(13(2)11-18(33)22(26)36-15(4)30)24(38-17(6)32)28-20(10-12)39-25(34)27(28,8)40-28/h10-11,18-24,33H,9H2,1-8H3/b12-10-/t18-,19-,20+,21-,22+,23+,24-,26-,27+,28+/m1/s1

InChI Key

VXXBZAXZKYSETM-FNHPPFIMSA-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

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
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Para-dioxane
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
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	0.7	ChemAxon
pKa (Strongest Acidic)	13.77	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	133.87 m³·mol⁻¹	ChemAxon
Polarizability	56.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00049838

Chemspider ID

24711466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44584460

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rodriguez J, Nieto RM, Jimenez C: New Briarane Stecholide Diterpenes from the Indonesian Gorgonian Briareum sp. J Nat Prod. 1998 Mar 27;61(3):313-7. doi: 10.1021/np9703510. [PubMed:9548870 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate (NP0252349)

MOL for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

3D MOL for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

3D SDF for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

3D-SDF for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

PDB for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

3D PDB for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

SMILES for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

INCHI for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

Structure for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)

3D Structure for NP0252349 ((1s,2r,3s,6r,7r,8r,9r,10r,12z,14s,17r)-7,9,10-tris(acetyloxy)-6-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.0¹,¹⁷.0³,⁸]octadeca-4,12-dien-2-yl acetate)