NP-MRD: Showing NP-Card for (3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate (NP0282164)

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Record Information

Version

2.0

Created at

2022-09-09 08:53:59 UTC

Updated at

2022-09-09 08:53:59 UTC

NP-MRD ID

NP0282164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate

Description

(2S,3R,4S,5R)-2-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-octahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. (3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate is found in Iphiona scabra. Based on a literature review very few articles have been published on (2S,3R,4S,5R)-2-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-octahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210542D          

 36 38  0  0  1  0            999 V2000
    4.0668    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    5.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    7.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2240    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 18 15  1  6  0  0  0
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 13 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092210542D          

 36 38  0  0  1  0            999 V2000
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    2.6378    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    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  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 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
 21 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 27 31  1  0  0  0  0
 18 31  1  0  0  0  0
 13 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0282164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CO[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@@H](O)[C@]3(C2)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O10/c1-14(27)26-12-18(8-10-25(26,7)11-9-20(26)31)24(5,6)36-23-22(35-17(4)30)21(34-16(3)29)19(13-32-23)33-15(2)28/h18-23,31H,8-13H2,1-7H3/t18-,19-,20-,21+,22-,23+,25+,26+/m1/s1

> <INCHI_KEY>
JLHWZNYRZMQCJE-AIUFNOAXSA-N

> <FORMULA>
C26H40O10

> <MOLECULAR_WEIGHT>
512.596

> <EXACT_MASS>
512.262147488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.519915978542436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R,6S)-6-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-octahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate

> <JCHEM_LOGP>
1.9212156696666656

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.52319317395683

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.517841333919002

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0096539823237443

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
124.59859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5R,6S)-6-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.591  12.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.924  12.083   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.258   9.773   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.925   9.773   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.259  12.083   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592  11.313   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.259  13.623   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.259   7.463   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.925   5.153   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.821   5.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.361   3.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.285   6.175   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.675   6.050   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.591   7.463   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.258   6.693   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.924   7.463   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.590   6.693   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.924   9.003   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   32                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28   31                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   18                                                       
CONECT   32   13    5   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5R)-2-({2-[(3R,3ar,5R,7as)-3a-acetyl-3-hydroxy-7a-methyl-octahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₂₆H₄₀O₁₀

Average Mass

512.5960 Da

Monoisotopic Mass

512.26215 Da

IUPAC Name

(3R,4S,5R,6S)-6-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-octahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate

Traditional Name

(3R,4S,5R,6S)-6-({2-[(3R,3aR,5R,7aS)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1H-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CO[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)CC[C@@H](O)[C@]3(C2)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C26H40O10/c1-14(27)26-12-18(8-10-25(26,7)11-9-20(26)31)24(5,6)36-23-22(35-17(4)30)21(34-16(3)29)19(13-32-23)33-15(2)28/h18-23,31H,8-13H2,1-7H3/t18-,19-,20-,21+,22-,23+,25+,26+/m1/s1

InChI Key

JLHWZNYRZMQCJE-AIUFNOAXSA-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
Iphiona scabra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Tricarboxylic acid or derivatives
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
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	1.92	ChemAxon
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.6 m³·mol⁻¹	ChemAxon
Polarizability	53.52 Å³	ChemAxon
Number of Rings	3	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

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

162816904

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate (NP0282164)

MOL for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

3D MOL for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

3D SDF for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

3D-SDF for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

PDB for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

3D PDB for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

SMILES for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

INCHI for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

Structure for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)

3D Structure for NP0282164 ((3r,4s,5r,6s)-6-({2-[(3r,3ar,5r,7as)-3a-acetyl-3-hydroxy-7a-methyl-hexahydro-1h-inden-5-yl]propan-2-yl}oxy)-4,5-bis(acetyloxy)oxan-3-yl acetate)