NP-MRD: Showing NP-Card for (2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol (NP0228124)

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Record Information

Version

2.0

Created at

2022-09-06 07:39:48 UTC

Updated at

2022-09-06 07:39:48 UTC

NP-MRD ID

NP0228124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol

Description

CHEMBL450438 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on CHEMBL450438.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209392D          

 40 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062209392D          

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    4.3750    1.2390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616   -0.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    2.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5171    2.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.4822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1498    4.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5087    4.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4601    2.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  1  0  0  0
 33 34  1  1  0  0  0
 35 34  1  1  0  0  0
 12 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  7 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  1  0  0  0
  8 40  1  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C5(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O8/c1-16-11-22(37-6)39-19-13-30(5)20-12-17(33)26-28(2,3)21(40-27-25(36)24(35)18(34)14-38-27)7-8-32(26)15-31(20,32)10-9-29(30,4)23(16)19/h16-27,33-36H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1

> <INCHI_KEY>
VWRNZYJHXBUFDH-SEBVRYOYSA-N

> <FORMULA>
C32H52O8

> <MOLECULAR_WEIGHT>
564.76

> <EXACT_MASS>
564.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.50345503838561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
2.3497125233333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.390577602529078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245303038159012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84235211272654

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
146.7775

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      15.864   3.156   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.718   2.126   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.152   6.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.848  -0.820   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.300   4.007   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.832   3.847   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.736   5.094   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.109   6.500   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.013   7.747   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.577   6.660   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.950   8.066   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.673   5.413   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.859   5.573   0.000  0.00  0.00           O+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  O   UNK     0      12.109   1.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   38                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   38                                             
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   33                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   20   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16   34   35                                             
CONECT   34   33   35                                                       
CONECT   35   34   12   33   36                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    7   10   39                                             
CONECT   39   38                                                            
CONECT   40    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₈

Average Mass

564.7600 Da

Monoisotopic Mass

564.36622 Da

IUPAC Name

(2S,3R,4R,5R)-2-{[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosan-18-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](C)[C@H]2[C@H](C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)C5(C)C)O1

InChI Identifier

InChI=1S/C32H52O8/c1-16-11-22(37-6)39-19-13-30(5)20-12-17(33)26-28(2,3)21(40-27-25(36)24(35)18(34)14-38-27)7-8-32(26)15-31(20,32)10-9-29(30,4)23(16)19/h16-27,33-36H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1

InChI Key

VWRNZYJHXBUFDH-SEBVRYOYSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
6-hydroxysteroid
Hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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	2.35	ChemAxon
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.78 m³·mol⁻¹	ChemAxon
Polarizability	64.5 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

24688539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44587006

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol (NP0228124)

MOL for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

PDB for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

Structure for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0228124 ((2s,3r,4r,5r)-2-{[(1s,4r,5r,6r,8r,10s,12s,13s,15s,16r,18s,21r)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan-18-yl]oxy}oxane-3,4,5-triol)