NP-MRD: Showing NP-Card for (3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate (NP0159138)

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Record Information

Version

2.0

Created at

2022-09-02 16:50:48 UTC

Updated at

2022-09-02 16:50:49 UTC

NP-MRD ID

NP0159138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate

Description

(3S,4S,5S,6S,6aR,10S,12R,15R,15aR,15bS)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Based on a literature review very few articles have been published on (3S,4S,5S,6S,6aR,10S,12R,15R,15aR,15bS)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022218502D          

 38 41  0  0  1  0            999 V2000
    1.5876    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -0.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0477   -0.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.7069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4340   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2916   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5719   -1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3988   -2.2028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2551   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6239   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4219   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -0.7811    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
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
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 21 23  1  1  0  0  0
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 36 37  1  0  0  0  0
 38 36  1  1  0  0  0
 26 38  1  0  0  0  0
  5 38  1  0  0  0  0
 18 38  1  0  0  0  0
M  END

     RDKit          3D

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


  Mrv1652309022218502D          

 38 41  0  0  1  0            999 V2000
    1.5876    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7284   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2691   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331   -1.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524   -0.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.4654    0.0000 C   0  0  2  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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  1  0  0  0
 26 38  1  0  0  0  0
  5 38  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)\C=C\[C@H]2OC(C)=O)[C@H](O)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO7/c1-17-10-9-13-21-26(34)29(5,37)18(2)24-22(16-20-11-7-6-8-12-20)31-27(35)30(21,24)23(38-19(3)32)14-15-28(4,36)25(17)33/h6-9,11-15,17-18,21-24,26,34,36-37H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24+,26-,28+,29-,30+/m0/s1

> <INCHI_KEY>
KPIFCQLJNVZJNN-PQIHJTGVSA-N

> <FORMULA>
C30H39NO7

> <MOLECULAR_WEIGHT>
525.642

> <EXACT_MASS>
525.2726526

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54919968748607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6S,6aR,10S,12R,15R,15aR,15bS)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.265842149017348

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.783214712913399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1399966036173357

> <JCHEM_PKA_STRONGEST_BASIC>
5.527705012460746

> <JCHEM_POLAR_SURFACE_AREA>
136.65

> <JCHEM_REFRACTIVITY>
143.7951

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6S,6aR,10S,12R,15R,15aR,15bS)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.964   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.743  -0.167   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.319   0.421   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.956  -1.774   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.171  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.543  -2.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.291  -1.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.802  -1.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.011  -0.315   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.367   0.135   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.989  -2.951   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.534  -2.341   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.211  -4.112   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.810  -4.299   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.916  -5.623   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.460  -6.124   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.298  -5.113   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.842  -5.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.547  -7.125   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.569  -8.343   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.090  -7.625   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.525  -9.186   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.692  -8.418   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.929  -6.614   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.596  -7.244   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.224  -5.103   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.298  -3.872   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.360  -3.985   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.034  -2.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.570  -2.459   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.236  -1.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.366   0.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.830   0.082   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.165  -1.306   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.182  -2.611   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       2.654  -3.062   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.271  -1.458   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.680  -4.602   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   38                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   26    5   18                                             
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(3S,4S,5S,6S,6AR,10S,12R,15R,15ar,15BS)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3H,4H,5H,6H,6ah,9H,10H,11H,12H,15H,15BH-cycloundeca[e]isoindol-15-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₉NO₇

Average Mass

525.6420 Da

Monoisotopic Mass

525.27265 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)\C=C\[C@H]2OC(C)=O)[C@H](O)[C@@]1(C)O

InChI Identifier

InChI=1S/C30H39NO7/c1-17-10-9-13-21-26(34)29(5,37)18(2)24-22(16-20-11-7-6-8-12-20)31-27(35)30(21,24)23(38-19(3)32)14-15-28(4,36)25(17)33/h6-9,11-15,17-18,21-24,26,34,36-37H,10,16H2,1-5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24+,26-,28+,29-,30+/m0/s1

InChI Key

KPIFCQLJNVZJNN-PQIHJTGVSA-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 isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Acyloin
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Pyrroline
Tertiary alcohol
Cyclic carboximidic acid
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.11	ALOGPS
logS	-4.5	ALOGPS

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

163193163

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate (NP0159138)

MOL for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

3D MOL for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

3D SDF for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

3D-SDF for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

PDB for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

3D PDB for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

SMILES for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

INCHI for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

Structure for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)

3D Structure for NP0159138 ((3s,3as,4s,5s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,5,6,12-tetrahydroxy-4,5,10,12-tetramethyl-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate)