NP-MRD: Showing NP-Card for (1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate (NP0168626)

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Record Information

Version

2.0

Created at

2022-09-03 04:28:11 UTC

Updated at

2022-09-03 04:28:12 UTC

NP-MRD ID

NP0168626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate

Description

Fragilide J belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate is found in Dichotella gemmacea, Junceella fragilis and Junceella juncea. Based on a literature review very few articles have been published on Fragilide J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206282D          

 41 45  0  0  1  0            999 V2000
    0.1858   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 39 41  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309032206282D          

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    4.2253    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0770    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6080    1.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4645    2.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 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
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  6  0  0  0
 36 33  1  1  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0168626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@H]3O[C@@]12[C@@H](OC(C)=O)[C@H]1[C@@]2(CO2)CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35ClO12/c1-11-18(29)22-28(12(2)25(34)40-22)24(39-16(6)33)21-26(7,17(36-13(3)30)8-9-27(21)10-35-27)23(38-15(5)32)20(19(11)41-28)37-14(4)31/h12,17-24H,1,8-10H2,2-7H3/t12-,17-,18-,19+,20+,21+,22-,23-,24-,26-,27-,28-/m0/s1

> <INCHI_KEY>
VPXKDKFGKRSWEO-GKPKSCKFSA-N

> <FORMULA>
C28H35ClO12

> <MOLECULAR_WEIGHT>
599.03

> <EXACT_MASS>
598.1817043

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.316827235927946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,11'R,13'S,14'R,17'R)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-10'-yl acetate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
1.028694334333334

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.938321846937751

> <JCHEM_POLAR_SURFACE_AREA>
153.26

> <JCHEM_REFRACTIVITY>
134.5765

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,11'R,13'S,14'R,17'R)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-10'-yl acetate

> <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       0.347  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.719  -0.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.450   0.206   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -1.933  -0.210   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       0.006   1.737   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.067   2.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.297   4.186   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.931   5.589   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.225   3.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522   5.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.546   2.318   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.010   0.983   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.253  -0.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.822  -0.774   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.105  -2.288   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.936  -3.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.219  -4.804   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.484  -2.778   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.152   0.068   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.416  -0.812   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.286  -2.346   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.550  -3.226   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.892  -3.001   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.479   1.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.494   0.446   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.014   1.726   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.887   0.457   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.422   0.579   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.084   1.970   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.296  -0.689   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.676   3.116   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.803   4.385   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.268   4.263   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.877   4.925   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.145   5.798   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.606   2.872   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.002   3.124   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.734   4.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.286   5.167   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.020   5.982   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.019   6.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12   37                                             
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   36                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33   35                                                       
CONECT   35   34   33                                                       
CONECT   36   33   24   37                                                  
CONECT   37   36   11   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅ClO₁₂

Average Mass

599.0300 Da

Monoisotopic Mass

598.18170 Da

IUPAC Name

(1'R,2R,2'S,3'S,7'S,8'R,9'R,10'R,11'R,13'S,14'R,17'R)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-10'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@H]3O[C@@]12[C@@H](OC(C)=O)[C@H]1[C@@]2(CO2)CC[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)[C@@H]3OC(C)=O

InChI Identifier

InChI=1S/C28H35ClO12/c1-11-18(29)22-28(12(2)25(34)40-22)24(39-16(6)33)21-26(7,17(36-13(3)30)8-9-27(21)10-35-27)23(38-15(5)32)20(19(11)41-28)37-14(4)31/h12,17-24H,1,8-10H2,2-7H3/t12-,17-,18-,19+,20+,21+,22-,23-,24-,26-,27-,28-/m0/s1

InChI Key

VPXKDKFGKRSWEO-GKPKSCKFSA-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
Dichotella gemmacea	LOTUS Database	35616633
Junceella fragilis	LOTUS Database	35616633
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Furopyran
Gamma butyrolactone
Pyran
Oxane
Furan
Tetrahydrofuran
Carboxylic acid ester
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alkyl halide
Alkyl chloride
Carbonyl group
Organic oxygen compound
Organohalogen compound
Organochloride
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	2.93	ALOGPS
logP	1.03	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	153.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.58 m³·mol⁻¹	ChemAxon
Polarizability	57.32 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

10313282

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21725801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate (NP0168626)

MOL for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

3D MOL for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

3D SDF for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

3D-SDF for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

PDB for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

3D PDB for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

SMILES for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

INCHI for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

Structure for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)

3D Structure for NP0168626 ((1'r,2r,2's,3's,7's,8'r,9'r,10'r,11'r,13's,14'r,17'r)-2',7',9'-tris(acetyloxy)-13'-chloro-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-10'-yl acetate)