NP-MRD: Showing NP-Card for (1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate (NP0174728)

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Record Information

Version

2.0

Created at

2022-09-03 12:02:00 UTC

Updated at

2022-09-03 12:02:00 UTC

NP-MRD ID

NP0174728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate

Description

(1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on (1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214022D          

 37 40  0  0  1  0            999 V2000
    3.6652    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    3.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    2.7300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7761    2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    1.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.5479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2186    0.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6632    0.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.4142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4127    0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0022   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2091    0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 21 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032214022D          

 37 40  0  0  1  0            999 V2000
    3.6652    4.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5575   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -2.1136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -3.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0022   -3.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801   -0.0621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3744   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    0.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  1  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 21 35  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0174728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](CCC[C@]22CO2)[C@@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O10/c1-6-15(2)23(32)37-22-21(31)27(13-28)18(8-7-9-26(27)14-35-26)24(4,25(22,5)33)19(36-16(3)29)10-17-11-20(30)34-12-17/h11,15,18-19,21-22,28,31,33H,6-10,12-14H2,1-5H3/t15-,18+,19-,21-,22-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
CASHICPLRUEDOE-UGTNTXROSA-N

> <FORMULA>
C27H40O10

> <MOLECULAR_WEIGHT>
524.607

> <EXACT_MASS>
524.262147488

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.407074233639605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.1494103456666651

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154668463091895

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.105222357101781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8318829000020624

> <JCHEM_POLAR_SURFACE_AREA>
152.12

> <JCHEM_REFRACTIVITY>
129.6346

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoate

> <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       6.842   7.702   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.374   6.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.411   5.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.915   5.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.943   3.629   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.439   3.300   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.980   2.490   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.513   1.023   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.008   0.694   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.971   1.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.541  -0.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.504   0.365   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.093   0.984   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.577  -1.912   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.110  -3.379   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.605  -3.708   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.568  -2.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.036  -1.102   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.569  -0.634   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.707   0.403   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.082  -1.583   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.608  -1.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.144  -3.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.508  -3.837   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.810  -3.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.908  -1.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.400  -1.096   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.969   0.335   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      13.224  -2.397   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.241  -3.583   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.843  -3.945   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.905  -5.484   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.269  -6.199   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.604  -6.308   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.550  -0.116   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.032  -0.532   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.724   0.881   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   18                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   11   19   20                                             
CONECT   19   18   20                                                       
CONECT   20   19   18                                                       
CONECT   21   14   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21    8   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1R,4AR,5S,6R,7S,8R,8ar)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoic acid	Generator

Chemical Formula

C₂₇H₄₀O₁₀

Average Mass

524.6070 Da

Monoisotopic Mass

524.26215 Da

IUPAC Name

Traditional Name

(1R,4aR,5S,6R,7S,8R,8aR)-5-[(1S)-1-(acetyloxy)-2-(5-oxo-2H-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxirane]-7-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)[C@H](CCC[C@]22CO2)[C@@](C)([C@H](CC2=CC(=O)OC2)OC(C)=O)[C@@]1(C)O

InChI Identifier

InChI=1S/C27H40O10/c1-6-15(2)23(32)37-22-21(31)27(13-28)18(8-7-9-26(27)14-35-26)24(4,25(22,5)33)19(36-16(3)29)10-17-11-20(30)34-12-17/h11,15,18-19,21-22,28,31,33H,6-10,12-14H2,1-5H3/t15-,18+,19-,21-,22-,24-,25-,26-,27-/m0/s1

InChI Key

CASHICPLRUEDOE-UGTNTXROSA-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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Fatty acid ester
Cyclitol or derivatives
2-furanone
Fatty acyl
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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	1.47	ALOGPS
logP	1.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	129.63 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	4	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

162998448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate (NP0174728)

MOL for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

3D MOL for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

3D SDF for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

3D-SDF for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

PDB for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

3D PDB for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

SMILES for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

INCHI for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

Structure for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)

3D Structure for NP0174728 ((1r,4ar,5s,6r,7s,8r,8ar)-5-[(1s)-1-(acetyloxy)-2-(5-oxo-2h-furan-3-yl)ethyl]-6,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-hexahydrospiro[naphthalene-1,2'-oxiran]-7-yl (2s)-2-methylbutanoate)