NP-MRD: Showing NP-Card for (1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate (NP0214903)

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Record Information

Version

2.0

Created at

2022-09-05 14:19:51 UTC

Updated at

2022-09-05 14:19:51 UTC

NP-MRD ID

NP0214903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate

Description

(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]Docosan-18-yl acetate 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. (1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate is found in Khaya grandifoliola. Based on a literature review very few articles have been published on (1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]Docosan-18-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216192D          

 38 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052216192D          

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    4.3593   -0.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -1.4738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2117   -2.1060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3762   -3.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -3.2783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4738   -4.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999   -2.5457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4159   -2.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -3.0593    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  1  0  0  0
 19 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 15 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 32 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0214903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@H]2C1(C)C)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-14(29)36-22-23(2,3)17-9-19(30)35-13-25(17)16-5-7-24(4)18(26(16)12-27(22,32)28(25,33)38-26)10-20(31)37-21(24)15-6-8-34-11-15/h6,8,11,16-18,21-22,32-33H,5,7,9-10,12-13H2,1-4H3/t16-,17+,18-,21+,22+,24-,25-,26-,27-,28-/m1/s1

> <INCHI_KEY>
NJJJTMISZQAAKU-DXAFLXIDSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.57

> <EXACT_MASS>
530.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.084868288441726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-18-yl acetate

> <JCHEM_LOGP>
1.2383514049999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.719091337303578

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.490895961112392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8757576260487387

> <JCHEM_POLAR_SURFACE_AREA>
141.73000000000002

> <JCHEM_REFRACTIVITY>
126.20299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-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      -1.648  -9.558   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.165  -8.096   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.189  -6.946   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.343  -7.784   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.827  -6.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.354  -5.196   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.195  -6.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.775  -4.604   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.015  -3.616   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.036  -2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.574  -0.829   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.622   0.300   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.910  -0.488   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.794  -1.765   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.533  -3.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.976  -2.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.964  -1.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.224  -0.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.475  -1.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.587   0.322   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.853  -0.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.948   1.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.760   1.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.324   3.422   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.861   3.328   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.247   1.837   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.137  -1.377   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.043  -2.915   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.327  -3.765   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.665  -3.601   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.381  -2.751   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.128  -3.931   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.436  -5.615   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.465  -6.120   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.751  -7.633   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.240  -4.752   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.776  -5.232   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.560  -5.711   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   34                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16   36                                             
CONECT   16   15   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   31                                             
CONECT   20   19                                                            
CONECT   21   19   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   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   19   32                                                  
CONECT   32   31   16   33   38                                             
CONECT   33   32   34                                                       
CONECT   34   33    5   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   15   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(Furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0,.0,.0,.0,]docosan-18-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₀

Average Mass

530.5700 Da

Monoisotopic Mass

530.21520 Da

IUPAC Name

(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-18-yl acetate

Traditional Name

(1S,2R,6R,7R,10R,11S,16S,18S,19R,20R)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0^{1,10}.0^{2,7}.0^{11,16}.0^{11,20}]docosan-18-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1[C@]2(O)C[C@@]34O[C@]2(O)[C@]2(COC(=O)C[C@H]2C1(C)C)[C@H]3CC[C@]1(C)[C@H]4CC(=O)O[C@H]1C1=COC=C1

InChI Identifier

InChI=1S/C28H34O10/c1-14(29)36-22-23(2,3)17-9-19(30)35-13-25(17)16-5-7-24(4)18(26(16)12-27(22,32)28(25,33)38-26)10-20(31)37-21(24)15-6-8-34-11-15/h6,8,11,16-18,21-22,32-33H,5,7,9-10,12-13H2,1-4H3/t16-,17+,18-,21+,22+,24-,25-,26-,27-,28-/m1/s1

InChI Key

NJJJTMISZQAAKU-DXAFLXIDSA-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
Khaya grandifoliola	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
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Pyran
Oxane
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Furan
Carboxylic acid ester
Hemiacetal
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
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
logP	1.24	ChemAxon
pKa (Strongest Acidic)	10.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	126.2 m³·mol⁻¹	ChemAxon
Polarizability	53.08 Å³	ChemAxon
Number of Rings	7	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

163189102

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,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate (NP0214903)

MOL for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

3D MOL for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

3D SDF for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

3D-SDF for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

PDB for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

3D PDB for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

SMILES for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

INCHI for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

Structure for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)

3D Structure for NP0214903 ((1s,2r,6r,7r,10r,11s,16s,18s,19r,20r)-6-(furan-3-yl)-19,20-dihydroxy-7,17,17-trimethyl-4,14-dioxo-5,13,21-trioxahexacyclo[17.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶.0¹¹,²⁰]docosan-18-yl acetate)