NP-MRD: Showing NP-Card for (1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate (NP0291139)

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Record Information

Version

1.0

Created at

2022-09-09 22:07:14 UTC

Updated at

2022-09-09 22:07:14 UTC

NP-MRD ID

NP0291139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate

Description

NSC-676836 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. Based on a literature review very few articles have been published on NSC-676836.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102200072D          

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M  END

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M  END


  Mrv1652309102200072D          

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    0.7397    2.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2525    2.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395    2.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0710    3.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545    2.0256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4814    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    1.1911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4838    1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9307    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8610    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 13 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  9 35  1  0  0  0  0
 35 26  1  1  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291139

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O10/c1-7-26(34,12(2)3)10-18(30)38-20-19-14(5)21(31)28(35)24-25(6)15(13(4)8-16(29)22(25)32)9-17(37-23(20)33)27(19,24)11-36-28/h8,12,14-15,17,19-22,24,31-32,34-35H,7,9-11H2,1-6H3/t14-,15+,17-,19-,20-,21-,22-,24-,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
YYFUPACSPMCQHM-IAXDHZOFSA-N

> <FORMULA>
C28H40O10

> <MOLECULAR_WEIGHT>
536.618

> <EXACT_MASS>
536.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.780508849076355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

> <JCHEM_LOGP>
1.1913693819999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.880156766985039

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.892872808591672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1030585202300207

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
132.501

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

> <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      -4.590   4.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.294   3.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.832   3.440   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.907   4.978   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.756   1.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.387   1.198   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.312  -0.340   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.092   2.032   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.723   1.328   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -0.218   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.947  -1.072   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.259  -0.868   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.096   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.504  -0.737   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.891  -0.014   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.180  -0.856   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.095  -2.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.554  -0.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.640   1.376   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.014   2.071   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.351   2.219   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.436   3.756   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.976   1.524   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.139   3.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.599   2.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.146   1.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.518   1.065   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.527   2.527   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.381   3.854   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.338   5.060   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.074   4.617   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.132   6.156   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.408   3.781   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.765   4.509   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.368   2.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.370   3.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.204   4.659   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.074   1.995   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   36                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   13   27   35                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    9   26                                                  
CONECT   36    3   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₀

Average Mass

536.6180 Da

Monoisotopic Mass

536.26215 Da

IUPAC Name

(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H40O10/c1-7-26(34,12(2)3)10-18(30)38-20-19-14(5)21(31)28(35)24-25(6)15(13(4)8-16(29)22(25)32)9-17(37-23(20)33)27(19,24)11-36-28/h8,12,14-15,17,19-22,24,31-32,34-35H,7,9-11H2,1-6H3/t14-,15+,17-,19-,20-,21-,22-,24-,25-,26+,27+,28+/m1/s1

InChI Key

YYFUPACSPMCQHM-IAXDHZOFSA-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 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
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxepane
Cyclohexenone
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Cyclic ketone
Hemiacetal
Lactone
Ketone
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	1.19	ChemAxon
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.5 m³·mol⁻¹	ChemAxon
Polarizability	55.78 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

Not Available

Chemspider ID

341657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

385564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate (NP0291139)

MOL for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

3D MOL for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

3D SDF for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

3D-SDF for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

PDB for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

3D PDB for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

SMILES for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

INCHI for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

Structure for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)

3D Structure for NP0291139 ((1s,4r,5r,6r,7s,8r,11r,13s,17s,18s,19r)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0¹,⁷.0⁴,¹⁹.0¹³,¹⁸]nonadec-14-en-8-yl (3s)-3-ethyl-3-hydroxy-4-methylpentanoate)