NP-MRD: Showing NP-Card for 2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate (NP0256021)

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Record Information

Version

2.0

Created at

2022-09-07 20:43:35 UTC

Updated at

2022-09-07 20:43:35 UTC

NP-MRD ID

NP0256021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate

Description

2-Hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl)-2-methylpropyl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate is found in Actaea dahurica. 2-Hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docosan-8-yl)-2-methylpropyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513262D          

 59 66  0  0  0  0            999 V2000
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  8 21  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 04121513262D          

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M  END
> <DATABASE_ID>
NP0256021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(OC2(O)C(OC3OC(CO)C(O)C(O)C3O)C3(C)C4CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1O)C5(C)C)C(OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O16/c1-19-15-22(33(38(5,6)52)55-20(2)45)59-43(53)32(19)39(7)13-14-42-18-41(42)12-11-26(57-34-30(50)27(47)21(46)17-54-34)37(3,4)24(41)9-10-25(42)40(39,8)36(43)58-35-31(51)29(49)28(48)23(16-44)56-35/h19,21-36,44,46-53H,9-18H2,1-8H3

> <INCHI_KEY>
OXPXIQPEHBLBIX-UHFFFAOYSA-N

> <FORMULA>
C43H70O16

> <MOLECULAR_WEIGHT>
843.017

> <EXACT_MASS>
842.466386174

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.4370573813527

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.4920168763333341

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.95238939875228

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.852232790562166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1404000727779806

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
204.5703

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.148  -0.250   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.393  -1.156   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.801  -0.531   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.046  -1.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.453  -0.812   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.698  -1.718   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.884  -2.968   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.129  -3.875   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.476  -3.594   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.314  -5.125   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.231  -2.688   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.824  -3.313   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.718   2.126   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.037   0.619   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      16.502   0.142   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.821  -1.364   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      17.647   1.172   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.864   3.156   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.893   2.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.009   4.185   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      14.834   4.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   40                                             
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   23   38                                             
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26   34   35                                             
CONECT   34   33   35                                                       
CONECT   35   34   23   33   36                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   39   40                                             
CONECT   39   38                                                            
CONECT   40   38    2    6                                                  
CONECT   41   30   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   42   50                                                  
CONECT   50   49                                                            
CONECT   51    4   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0,.0,.0,.0,]docosan-8-yl)-2-methylpropyl acetic acid	Generator
2-Hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetic acid	Generator

Chemical Formula

C₄₃H₇₀O₁₆

Average Mass

843.0170 Da

Monoisotopic Mass

842.46639 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(OC2(O)C(OC3OC(CO)C(O)C(O)C3O)C3(C)C4CCC5C6(CC46CCC3(C)C12)CCC(OC1OCC(O)C(O)C1O)C5(C)C)C(OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C43H70O16/c1-19-15-22(33(38(5,6)52)55-20(2)45)59-43(53)32(19)39(7)13-14-42-18-41(42)12-11-26(57-34-30(50)27(47)21(46)17-54-34)37(3,4)24(41)9-10-25(42)40(39,8)36(43)58-35-31(51)29(49)28(48)23(16-44)56-35/h19,21-36,44,46-53H,9-18H2,1-8H3

InChI Key

OXPXIQPEHBLBIX-UHFFFAOYSA-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
Actaea dahurica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
16-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	1.3	ALOGPS
logP	0.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.85	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	204.57 m³·mol⁻¹	ChemAxon
Polarizability	91.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	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

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

78142298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate (NP0256021)

MOL for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

3D MOL for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

3D SDF for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

3D-SDF for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

PDB for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

3D PDB for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

SMILES for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

INCHI for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

Structure for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)

3D Structure for NP0256021 (2-hydroxy-1-(10-hydroxy-4,6,12,17,17-pentamethyl-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-18-[(3,4,5-trihydroxyoxan-2-yl)oxy]-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-8-yl)-2-methylpropyl acetate)