NP-MRD: Showing NP-Card for [(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate (NP0209878)

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Record Information

Version

2.0

Created at

2022-09-05 07:28:04 UTC

Updated at

2022-09-05 07:28:04 UTC

NP-MRD ID

NP0209878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate

Description

CHEMBL128650 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. [(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate is found in Taxus cuspidata. Based on a literature review very few articles have been published on CHEMBL128650.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209282D          

 44 47  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052209282D          

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    4.2451   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0856   -3.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6705   -1.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276   -2.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557   -3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -2.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8602   -2.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -3.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6929    0.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0650   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9213    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6495    1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0386    2.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  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  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44  2  1  6  0  0  0
 11 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@H](C[C@H](O)C(=C)[C@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O14/c1-13-20(36)10-22(41-15(3)32)29(12-39-14(2)31)23(13)24(42-16(4)33)19-9-21(37)28(8)30(38,27(19,7)11-40-28)26(44-18(6)35)25(29)43-17(5)34/h19-20,22-26,36,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
NLAYBBWKEUNLKD-LQCJOEJLSA-N

> <FORMULA>
C30H40O14

> <MOLECULAR_WEIGHT>
624.636

> <EXACT_MASS>
624.241805968

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.32637606201668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl acetate

> <JCHEM_LOGP>
-1.480974738666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.527573921218995

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.14813311390246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0026177974142847

> <JCHEM_POLAR_SURFACE_AREA>
198.26

> <JCHEM_REFRACTIVITY>
143.9616

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl 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       8.384   3.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.162   1.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.572   1.061   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.977   1.856   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.739  -0.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.496  -1.380   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.137  -2.385   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.689  -3.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.197  -2.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.320  -4.743   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.087  -0.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.475  -2.537   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.438  -4.446   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.407  -6.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.651  -6.492   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.793  -6.988   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.843  -3.617   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.396  -5.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.556  -7.243   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.810  -5.046   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.166  -4.095   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.022  -6.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.195  -7.570   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.570  -6.997   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.039   0.122   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.136  -1.464   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.575   2.434   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.936  -3.300   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.944   3.063   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.942   4.408   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.657   5.997   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.550   4.400   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   17   44                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   37                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   29   38                                                  
CONECT   38   37                                                            
CONECT   39   35   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39    2   11                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₄

Average Mass

624.6360 Da

Monoisotopic Mass

624.24181 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@H](C[C@H](O)C(=C)[C@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C30H40O14/c1-13-20(36)10-22(41-15(3)32)29(12-39-14(2)31)23(13)24(42-16(4)33)19-9-21(37)28(8)30(38,27(19,7)11-40-28)26(44-18(6)35)25(29)43-17(5)34/h19-20,22-26,36,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27-,28+,29+,30-/m0/s1

InChI Key

NLAYBBWKEUNLKD-LQCJOEJLSA-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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Oxepane
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ketone
Carboxylic acid ester
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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

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

8659463

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10484056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate (NP0209878)

MOL for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

3D MOL for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

3D SDF for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

3D-SDF for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

PDB for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

3D PDB for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

SMILES for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

INCHI for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

Structure for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)

3D Structure for NP0209878 ([(1r,2r,3s,4r,5r,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl acetate)