NP-MRD: Showing NP-Card for methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate (NP0203384)

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Record Information

Version

2.0

Created at

2022-09-04 22:49:44 UTC

Updated at

2022-09-04 22:49:45 UTC

NP-MRD ID

NP0203384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate

Description

Moluccensin J belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate is found in Xylocarpus moluccensis. methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate was first documented in 2015 (PMID: 26114936). Based on a literature review a small amount of articles have been published on moluccensin J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200492D          

 38 43  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6184   -0.9649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 32 33  1  6  0  0  0
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  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1652309052200492D          

 38 43  0  0  1  0            999 V2000
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    0.3385    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.3457    0.0000 O   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 21 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  6  0  0  0
 12 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0203384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)C(=O)C2=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]2[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O9/c1-14(30)37-25-22-23(33)21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27-,28+,29-/m0/s1

> <INCHI_KEY>
LSBZEHLCUALPOF-GBPDNJNKSA-N

> <FORMULA>
C29H34O9

> <MOLECULAR_WEIGHT>
526.582

> <EXACT_MASS>
526.220282675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92936386810274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

> <JCHEM_LOGP>
1.853694383666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64845046236253

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840171433933595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888641184260319

> <JCHEM_POLAR_SURFACE_AREA>
129.34

> <JCHEM_REFRACTIVITY>
131.3343

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1S,2R,5R,6R,13S,14R,15S,17S,18S)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadec-10-en-18-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.593   1.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.154   2.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.960   1.236   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.205  -0.285   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.521   1.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.326   0.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.164  -0.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.633  -1.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.397   0.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.698  -0.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.220  -0.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.154  -1.801   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.740  -1.659   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.644  -2.905   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.358  -0.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.876   0.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.860  -1.140   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.378  -0.881   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.361  -2.066   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.912   0.564   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.929   1.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.463   3.193   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.609   4.474   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.563   5.683   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.008   5.148   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.946   3.610   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.411   1.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.945   2.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.427   2.674   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.909   2.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.375   0.971   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.689   1.014   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.632   2.553   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.367  -2.183   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.980  -3.595   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.064  -4.833   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.466  -4.658   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.678  -6.245   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8    9   34                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   21   16   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   15   32                                                  
CONECT   32   31    6   10   33                                             
CONECT   33   32                                                            
CONECT   34   12    7   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₉

Average Mass

526.5820 Da

Monoisotopic Mass

526.22028 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)C(=O)C2=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]2[C@]13C

InChI Identifier

InChI=1S/C29H34O9/c1-14(30)37-25-22-23(33)21-16(28(4)18(11-19(31)35-5)27(25,3)13-29(22,28)34)6-8-26(2)17(21)10-20(32)38-24(26)15-7-9-36-12-15/h7,9,12,16,18,22,24-25,34H,6,8,10-11,13H2,1-5H3/t16-,18-,22-,24-,25+,26+,27-,28+,29-/m0/s1

InChI Key

LSBZEHLCUALPOF-GBPDNJNKSA-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
Xylocarpus moluccensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Steroid lactone
Eicosanoid
11-oxosteroid
Oxosteroid
2-oxosteroid
3-oxasteroid
Steroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Pyran
Fatty acyl
Oxane
Tertiary alcohol
Methyl ester
Cyclic alcohol
Furan
Heteroaromatic compound
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

24665341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184329

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li W, Jiang Z, Shen L, Pedpradab P, Bruhn T, Wu J, Bringmann G: Antiviral Limonoids Including Khayanolides from the Trang Mangrove Plant Xylocarpus moluccensis. J Nat Prod. 2015 Jul 24;78(7):1570-8. doi: 10.1021/acs.jnatprod.5b00151. Epub 2015 Jun 26. [PubMed:26114936 ]
LOTUS database [Link]

Showing NP-Card for methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate (NP0203384)

MOL for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

3D MOL for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

3D SDF for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

3D-SDF for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

PDB for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

3D PDB for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

SMILES for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

INCHI for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

Structure for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)

3D Structure for NP0203384 (methyl 2-[(1s,2r,5r,6r,13s,14r,15s,17s,18s)-14-(acetyloxy)-6-(furan-3-yl)-17-hydroxy-1,5,15-trimethyl-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadec-10-en-18-yl]acetate)