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 2-methylpropanoate (NP0169396)

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Record Information

Version

2.0

Created at

2022-09-03 05:20:04 UTC

Updated at

2022-09-03 05:20:04 UTC

NP-MRD ID

NP0169396

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 2-methylpropanoate

Description

Scutorientalin 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 2-methylpropanoate is found in Scutellaria orientalis. Based on a literature review very few articles have been published on Scutorientalin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207202D          

 38 42  0  0  1  0            999 V2000
    3.6602    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9883   -2.2769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2210   -1.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6519   -0.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  9 10  2  0  0  0  0
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  6 32  1  0  0  0  0
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  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  1  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032207202D          

 38 42  0  0  1  0            999 V2000
    3.6602    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067   -0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0665   -4.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -5.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -2.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1265   -3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574   -2.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3247   -3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -3.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -3.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865   -2.4712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3950   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922   -1.6693    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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0169396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(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/C28H40O10/c1-16(2)23(32)37-21-10-24(5)25(6,20(36-18(4)30)11-26(38-24)12-22(31)34-13-26)19-8-7-9-27(14-35-27)28(19,21)15-33-17(3)29/h16,19-21H,7-15H2,1-6H3/t19-,20+,21+,24+,25+,26+,27+,28+/m1/s1

> <INCHI_KEY>
IDFGPSFGOXFUHL-RNGJIQKASA-N

> <FORMULA>
C28H40O10

> <MOLECULAR_WEIGHT>
536.618

> <EXACT_MASS>
536.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.41225324610941

> <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 2-methylpropanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.7342800350000023

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.918385900255227

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000001

> <JCHEM_REFRACTIVITY>
130.08169999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <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 2-methylpropanoate

> <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       6.832   0.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.613  -0.611   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.189  -0.025   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.817  -2.137   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.241  -2.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.445  -4.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.879  -2.773   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.817  -1.658   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.251  -0.180   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.047   1.346   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.748   0.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.182   1.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.810  -0.933   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.376  -2.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.438  -3.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.873  -2.048   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.935  -3.163   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.997  -4.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.584  -2.854   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.119  -2.971   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.482  -4.468   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.906  -5.054   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.170  -5.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.563  -5.755   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.066  -6.118   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.632  -7.595   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.694  -8.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.191  -8.347   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.260 -10.187   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.004  -5.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.569  -6.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.507  -5.365   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.073  -6.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.576  -7.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.514  -6.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.948  -4.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.471  -4.178   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.586  -3.116   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                                                       
CONECT    6    5    7   32   36                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16   17   30                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23   24                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18                                                       
CONECT   24   18   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   15   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    6   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    6   37   38                                             
CONECT   37   36   38                                                       
CONECT   38   37   36                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₁₀

Average Mass

536.6180 Da

Monoisotopic Mass

536.26215 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 2-methylpropanoate

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 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(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/C28H40O10/c1-16(2)23(32)37-21-10-24(5)25(6,20(36-18(4)30)11-26(38-24)12-22(31)34-13-26)19-8-7-9-27(14-35-27)28(19,21)15-33-17(3)29/h16,19-21H,7-15H2,1-6H3/t19-,20+,21+,24+,25+,26+,27+,28+/m1/s1

InChI Key

IDFGPSFGOXFUHL-RNGJIQKASA-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 orientalis	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
Pyran
Oxane
Gamma butyrolactone
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	2.94	ALOGPS
logP	1.73	ChemAxon
logS	-4.5	ALOGPS
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	130.08 m³·mol⁻¹	ChemAxon
Polarizability	55.41 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

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

102446070

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 2-methylpropanoate (NP0169396)

MOL for NP0169396 ((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 2-methylpropanoate)

3D MOL for NP0169396 ((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 2-methylpropanoate)

3D SDF for NP0169396 ((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 2-methylpropanoate)

3D-SDF for NP0169396 ((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 2-methylpropanoate)

PDB for NP0169396 ((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 2-methylpropanoate)

3D PDB for NP0169396 ((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 2-methylpropanoate)

SMILES for NP0169396 ((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 2-methylpropanoate)

INCHI for NP0169396 ((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 2-methylpropanoate)

Structure for NP0169396 ((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 2-methylpropanoate)

3D Structure for NP0169396 ((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 2-methylpropanoate)