NP-MRD: Showing NP-Card for 13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate (NP0215299)

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Record Information

Version

2.0

Created at

2022-09-05 14:52:41 UTC

Updated at

2022-09-05 14:52:41 UTC

NP-MRD ID

NP0215299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate

Description

[13,13''-Bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane]-12-yl]methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate is found in Isodon eriocalyx. Based on a literature review very few articles have been published on [13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]Octadecane]-12-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216522D          

 64 74  0  0  0  0            999 V2000
    9.0385    4.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

128138  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309052216522D          

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M  END
> <DATABASE_ID>
NP0215299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1(C)C(CCC23COC(O)(C(O)C12)C12CC(CCC31)C1(CCC11C3CC4(C(CC3)C35CCC(OC(C)=O)C(C)(COC(C)=O)C3C(O)C4(O)OC5)C1=O)C2=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3

> <INCHI_KEY>
GSFOSFPQNGIYSN-UHFFFAOYSA-N

> <FORMULA>
C48H64O16

> <MOLECULAR_WEIGHT>
897.024

> <EXACT_MASS>
896.419435981

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.15497388301554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane]-12-yl]methyl acetate

> <JCHEM_LOGP>
2.068687116666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.904995693638348

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.30349904657788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.684696378702963

> <JCHEM_POLAR_SURFACE_AREA>
238.71999999999994

> <JCHEM_REFRACTIVITY>
217.62180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane]-12-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      16.872   8.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.971   7.115   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.455   7.528   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      17.587   5.624   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      18.687   4.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.303   3.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.848   3.561   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.851   2.790   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.742   4.047   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      22.275   3.904   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.165   5.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.918   2.505   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      20.616   1.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.914   0.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.307  -0.031   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.900  -0.179   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.304   1.110   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.954   0.868   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.440   1.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.034   2.213   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.632   3.699   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.654   1.594   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.468  -0.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.316  -2.351   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.751  -3.776   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.343  -3.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.532  -2.918   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.159  -1.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.548  -2.715   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.305  -4.235   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.784  -3.991   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.028  -2.471   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.455  -2.637   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.789  -4.026   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.573  -1.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.122  -0.910   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.652  -0.994   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.332   0.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.956   1.372   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.596   0.522   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.972   1.190   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.424   2.701   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.869   2.921   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.807   1.759   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.333   2.204   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.981   3.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.507   4.149   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.104   4.757   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.048   0.206   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.030  -1.334   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.512   0.097   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.839  -1.288   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.302  -1.397   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.440  -0.121   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.629  -2.782   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.639   0.055   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.566  -1.678   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.284  -2.531   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.184  -2.275   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       8.394  -3.801   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.527  -1.071   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       8.559  -0.097   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.890  -1.170   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.784  -0.098   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    8   22                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22   28                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    6   15                                                  
CONECT   23   18   24   28   63                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   23                                                  
CONECT   29   25   30   32   63                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   29   33   37                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40   59                                             
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   56   62                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50   51   56                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   49   41   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   35   60   61                                             
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   41                                                       
CONECT   63   29   23   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  148    0
END

View in JSmol

Synonyms

Value	Source
[13,13''-Bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1,.0,.0,]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1,.0,.0,]octadecane]-12-yl]methyl acetic acid	Generator

Chemical Formula

C₄₈H₆₄O₁₆

Average Mass

897.0240 Da

Monoisotopic Mass

896.41944 Da

IUPAC Name

[13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane]-12-yl]methyl acetate

Traditional Name

13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadecane]-12-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1(C)C(CCC23COC(O)(C(O)C12)C12CC(CCC31)C1(CCC11C3CC4(C(CC3)C35CCC(OC(C)=O)C(C)(COC(C)=O)C3C(O)C4(O)OC5)C1=O)C2=O)OC(C)=O

InChI Identifier

InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3

InChI Key

GSFOSFPQNGIYSN-UHFFFAOYSA-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
Isodon eriocalyx	LOTUS Database	35616633

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
Tetracarboxylic acid or derivatives
Oxane
Cyclic alcohol
Secondary alcohol
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
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	2.07	ChemAxon
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	217.62 m³·mol⁻¹	ChemAxon
Polarizability	94.15 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	No	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

77916137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

3D MOL for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

3D SDF for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

3D-SDF for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

PDB for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

3D PDB for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

SMILES for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)

INCHI for NP0215299 (13,13''-bis(acetyloxy)-12''-[(acetyloxy)methyl]-9,9'',10,10''-tetrahydroxy-12,12''-dimethyl-7,7''-dioxodispiro[17-oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecane-6,2'-cyclobutane-1',6''-[17]oxapentacyclo[7.6.2.1⁵,⁸.0¹,¹¹.0²,⁸]octadecan]-12-ylmethyl acetate)