NP-MRD: Showing NP-Card for (1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate (NP0248364)

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Record Information

Version

2.0

Created at

2022-09-07 10:36:32 UTC

Updated at

2022-09-07 10:36:32 UTC

NP-MRD ID

NP0248364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate

Description

Scutalpin D belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate is found in Scutellaria alpina. Based on a literature review very few articles have been published on Scutalpin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072212362D          

 39 43  0  0  1  0            999 V2000
    4.0008    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1990    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1644    3.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9317    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.7435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8718    1.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1045    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072212362D          

 39 43  0  0  1  0            999 V2000
    4.0008    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4064   -0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    0.3547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6045   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6748    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1588    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2866    2.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    3.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238    3.2157    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
  3  4  1  0  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  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 10 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
  8 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0248364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O10/c1-7-17(2)24(33)38-22-11-25(5)26(6,21(37-19(4)31)12-27(39-25)13-23(32)35-14-27)20-9-8-10-28(15-36-28)29(20,22)16-34-18(3)30/h7,20-22H,8-16H2,1-6H3/b17-7+/t20-,21+,22+,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
UEQXAJICBIIUPM-MNCWSJBOSA-N

> <FORMULA>
C29H40O10

> <MOLECULAR_WEIGHT>
548.629

> <EXACT_MASS>
548.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.86107407740464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,3'S,4'aS,6'S,6'aR,10'aR,10'bS)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.262569734000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9181816230955664

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000001

> <JCHEM_REFRACTIVITY>
135.55859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'S,4'aS,6'S,6'aR,10'aR,10'bS)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.468   8.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.971   7.687   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.537   6.209   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.599   5.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.040   5.847   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.978   6.962   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.606   4.369   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.668   3.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.165   3.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.227   2.502   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.662   3.980   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.724   2.865   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.786   1.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.373   3.174   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.908   3.056   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.271   1.559   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.695   0.973   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.959   0.752   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.352   0.272   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.855  -0.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.421  -1.568   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.483  -2.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.980  -2.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.049  -4.160   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.793   1.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.359  -0.453   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.296   0.662   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.862  -0.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.365  -1.178   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.303  -0.063   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.737   1.414   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.260   1.849   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.375   2.911   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.234   1.777   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.030   3.303   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.606   3.890   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.402   5.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.358   6.956   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.978   6.003   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   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   25                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18   19                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   13                                                       
CONECT   19   13   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   10   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31   33                                                       
CONECT   33   32   31                                                       
CONECT   34   31    8   27   35                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₀

Average Mass

548.6290 Da

Monoisotopic Mass

548.26215 Da

IUPAC Name

(1'S,2R,3'S,4'aS,6'S,6'aR,10'aR,10'bS)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

Traditional Name

(1'S,2R,3'S,4'aS,6'S,6'aR,10'aR,10'bS)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1C[C@]2(C)O[C@@]3(COC(=O)C3)C[C@H](OC(C)=O)[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O

InChI Identifier

InChI=1S/C29H40O10/c1-7-17(2)24(33)38-22-11-25(5)26(6,21(37-19(4)31)12-27(39-25)13-23(32)35-14-27)20-9-8-10-28(15-36-28)29(20,22)16-34-18(3)30/h7,20-22H,8-16H2,1-6H3/b17-7+/t20-,21+,22+,25+,26+,27+,28+,29+/m1/s1

InChI Key

UEQXAJICBIIUPM-MNCWSJBOSA-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
Scutellaria alpina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Fatty acid ester
Fatty acyl
Pyran
Oxane
Gamma butyrolactone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	2.26	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.56 m³·mol⁻¹	ChemAxon
Polarizability	56.86 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

8183255

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10007675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate (NP0248364)

MOL for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

PDB for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

Structure for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0248364 ((1's,2r,3's,4'as,6's,6'ar,10'ar,10'bs)-1'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)