NP-MRD: Showing NP-Card for (1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate (NP0181287)

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Record Information

Version

2.0

Created at

2022-09-03 19:47:01 UTC

Updated at

2022-09-03 19:47:01 UTC

NP-MRD ID

NP0181287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate

Description

QUASSIMARIN belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring. (1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate is found in Leitneria floridana and Quassia amara. Based on a literature review very few articles have been published on QUASSIMARIN.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221472D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032221472D          

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    1.8133   -0.1941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5880   -0.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    0.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7748   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543    0.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0807    1.4337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4803    1.3961    0.0000 C   0  0  1  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  1  6  0  0  0
  3  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 16 37  1  0  0  0  0
 28 37  1  1  0  0  0
 38 37  1  6  0  0  0
 12 38  1  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]22[C@@H](C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]2[C@@H](O)[C@@H]3O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
FXMIXHYJCNZLFE-ZXNWRKIUSA-N

> <FORMULA>
C27H36O11

> <MOLECULAR_WEIGHT>
536.574

> <EXACT_MASS>
536.225761979

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.930334359440295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl (2S)-2-(acetyloxy)-2-methylbutanoate

> <JCHEM_LOGP>
-0.001342993333333875

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.257161409952985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.660323368875748

> <JCHEM_PKA_STRONGEST_BASIC>
-3.313992437103722

> <JCHEM_POLAR_SURFACE_AREA>
165.89000000000001

> <JCHEM_REFRACTIVITY>
128.0145

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl (2S)-2-(acetyloxy)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.320   7.202   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.541   6.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.338   4.737   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.136   3.211   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.865   4.535   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.453   3.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.980   2.909   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.514   1.891   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.812   4.940   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.224   6.363   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.127   3.719   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.654   3.921   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.299   5.303   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.441   6.581   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.837   5.378   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.675   4.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.204   4.411   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.220   3.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.740   3.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.284   4.949   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.715   2.317   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.171   0.876   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.146  -0.315   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.651   0.627   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.107  -0.813   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.676   1.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.114   0.385   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.143   1.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.832   0.108   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.978  -0.920   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.385  -0.362   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.964  -1.844   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.372   0.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.446  -0.400   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.035   1.432   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.831   2.794   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.884   2.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.763   2.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    9                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   37                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   38                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   16   28   38                                             
CONECT   38   37   12   33                                                  
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆O₁₁

Average Mass

536.5740 Da

Monoisotopic Mass

536.22576 Da

IUPAC Name

(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl (2S)-2-(acetyloxy)-2-methylbutanoate

Traditional Name

(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-en-3-yl (2S)-2-(acetyloxy)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]22[C@@H](C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]2[C@@H](O)[C@@H]3O)OC1=O

InChI Identifier

InChI=1S/C27H36O11/c1-7-24(4,38-12(3)28)23(34)37-17-19-26(6)21(32)16(30)18-25(5)13(11(2)8-14(29)20(25)31)9-15(36-22(17)33)27(18,19)10-35-26/h8,13,15-21,30-32H,7,9-10H2,1-6H3/t13-,15+,16+,17+,18+,19-,20+,21-,24-,25-,26-,27+/m0/s1

InChI Key

FXMIXHYJCNZLFE-ZXNWRKIUSA-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
Leitneria floridana	LOTUS Database	35616633
Quassia amara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quassinoids. These are a group of compounds chemically degraded from triterpenes. According to their basic skeleton, quassinoids are categorized into five distinct groups, C-18, C-19, C-20, C-22 and C-25 types. The C-20 quassinoids can be further classified into two types, tetracyclic and the pentacyclic. The tetracyclic variety does not have oxygenation at C-20, while the pentacyclic quassinoids possess additional oxygenation at C-20 that allows for the formation of an additional ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Quassinoids

Alternative Parents

Substituents

Triterpenoid
C-20 quassinoid skeleton
Quassinoid
Naphthopyran
Naphthalene
Furopyran
Tricarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Cyclohexenone
Oxepane
Fatty acyl
Pyran
Oxane
Tetrahydrofuran
Cyclic alcohol
Furan
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Ether
Dialkyl ether
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Organooxygen 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	-0.0013	ChemAxon
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.01 m³·mol⁻¹	ChemAxon
Polarizability	53.93 Å³	ChemAxon
Number of Rings	5	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

C00003725

Chemspider ID

23338905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate (NP0181287)

MOL for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

3D MOL for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

3D SDF for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

3D-SDF for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

PDB for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

3D PDB for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

SMILES for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

INCHI for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

Structure for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)

3D Structure for NP0181287 ((1r,2s,3r,6r,8s,12s,13s,14r,15r,16s,17s)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0¹,⁶.0²,¹⁷.0⁸,¹³]nonadec-9-en-3-yl (2s)-2-(acetyloxy)-2-methylbutanoate)