NP-MRD: Showing NP-Card for (2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate (NP0270403)

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Record Information

Version

2.0

Created at

2022-09-08 16:17:19 UTC

Updated at

2022-09-08 16:17:19 UTC

NP-MRD ID

NP0270403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate

Description

Zumketol belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. (2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate is found in Croton jatrophoides. (2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate was first documented in 2005 (PMID: 15730253). Based on a literature review very few articles have been published on zumketol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218172D          

 39 44  0  0  1  0            999 V2000
    1.5852   -3.4500    0.0000 C   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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M  END

     RDKit          3D

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M  END


  Mrv1652309082218172D          

 39 44  0  0  1  0            999 V2000
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    5.0266   -0.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8507   -0.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.1739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1553   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.8121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1697   -1.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2026   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -2.2141    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  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0270403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@@]2(C)C1[C@]13[C@H](C[C@H](O)C1=O)OC(C)(C)[C@@H]3CC2=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O9/c1-14(31)37-23-24-29(6,21(34)12-20-27(3,4)39-22-11-18(33)25(35)30(20,22)24)19-8-7-17(16-9-10-36-13-16)28(19,5)26(23)38-15(2)32/h8-10,13,17-18,20,22-24,26,33H,7,11-12H2,1-6H3/t17-,18-,20-,22-,23+,24?,26-,28-,29+,30-/m0/s1

> <INCHI_KEY>
FTSWGUUXZGNMSV-ACTZUITHSA-N

> <FORMULA>
C30H36O9

> <MOLECULAR_WEIGHT>
540.609

> <EXACT_MASS>
540.235932739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.528717536438194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,6S,9R,12R,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

> <JCHEM_LOGP>
1.9222051920000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.75414014745169

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.300701045429285

> <JCHEM_PKA_STRONGEST_BASIC>
-2.857124199311459

> <JCHEM_POLAR_SURFACE_AREA>
129.34

> <JCHEM_REFRACTIVITY>
136.7804

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,6S,9R,12R,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.959  -6.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.659  -4.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.916  -6.014   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.638  -2.933   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.387  -1.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.843   0.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.323   0.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.610  -0.422   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.042  -0.441   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.203  -1.907   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.067  -3.221   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.665  -1.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.121  -0.539   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.166   0.307   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.241   1.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.363   2.092   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.040   3.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.779   1.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.755   3.056   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.275   2.806   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.550   4.437   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.819   1.366   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.768   2.742   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.338   1.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.541   2.079   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.828   1.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.421  -0.253   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.383  -1.455   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.976  -2.940   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.263  -3.786   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.465  -2.824   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.921  -1.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.882  -0.325   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.757  -1.583   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.906  -1.516   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.917  -3.228   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.635  -4.935   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.978  -6.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.252  -4.133   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   35                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8   13   18                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   24   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    5   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₉

Average Mass

540.6090 Da

Monoisotopic Mass

540.23593 Da

IUPAC Name

(2S,4S,6S,9R,12R,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

Traditional Name

(2S,4S,6S,9R,12R,16R,17S,18R,19R)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0^{2,6}.0^{2,9}.0^{13,17}]nonadec-13-en-18-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2[C@@]2(C)C1[C@]13[C@H](C[C@H](O)C1=O)OC(C)(C)[C@@H]3CC2=O)C1=COC=C1

InChI Identifier

InChI=1S/C30H36O9/c1-14(31)37-23-24-29(6,21(34)12-20-27(3,4)39-22-11-18(33)25(35)30(20,22)24)19-8-7-17(16-9-10-36-13-16)28(19,5)26(23)38-15(2)32/h8-10,13,17-18,20,22-24,26,33H,7,11-12H2,1-6H3/t17-,18-,20-,22-,23+,24?,26-,28-,29+,30-/m0/s1

InChI Key

FTSWGUUXZGNMSV-ACTZUITHSA-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
Croton jatrophoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Heteroaromatic compound
Tetrahydrofuran
Furan
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.92	ChemAxon
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.78 m³·mol⁻¹	ChemAxon
Polarizability	55.53 Å³	ChemAxon
Number of Rings	6	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

C00043124

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

102209741

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nihei K, Asaka Y, Mine Y, Kubo I: Insect antifeedants from Croton jatrophoides: structures of zumketol, zumsenin, and zumsenol. J Nat Prod. 2005 Feb;68(2):244-7. doi: 10.1021/np049697i. [PubMed:15730253 ]
LOTUS database [Link]

Showing NP-Card for (2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate (NP0270403)

MOL for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

3D MOL for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

3D SDF for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

3D-SDF for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

PDB for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

3D PDB for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

SMILES for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

INCHI for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

Structure for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)

3D Structure for NP0270403 ((2s,4s,6s,9r,12r,16s,17s,18r,19r)-19-(acetyloxy)-16-(furan-3-yl)-4-hydroxy-8,8,12,17-tetramethyl-3,11-dioxo-7-oxapentacyclo[10.7.0.0²,⁶.0²,⁹.0¹³,¹⁷]nonadec-13-en-18-yl acetate)