NP-MRD: Showing NP-Card for (1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate (NP0216063)

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Record Information

Version

2.0

Created at

2022-09-05 15:53:24 UTC

Updated at

2022-09-05 15:53:24 UTC

NP-MRD ID

NP0216063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate

Description

(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]Henicos-20-en-2-yl acetate belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on (1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]Henicos-20-en-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052217532D          

 39 45  0  0  1  0            999 V2000
    3.7406   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3300   -2.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 39  1  0  0  0  0
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 27 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052217532D          

 39 45  0  0  1  0            999 V2000
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    0.6637   -1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -1.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6168   -1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -2.0930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4155   -1.6599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2231   -0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6233   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -2.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -3.8333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081   -2.8946    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 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  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  1  0  0  0
  5 39  1  0  0  0  0
 20 39  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216063

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18-,19-,20-,21+,22+,24-,25+,26+,28-,29+,30+/m0/s1

> <INCHI_KEY>
DMPLSVXMELJNKE-DHLNLPCBSA-N

> <FORMULA>
C30H37NO8

> <MOLECULAR_WEIGHT>
539.625

> <EXACT_MASS>
539.251917155

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.62640757223684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0^{1,18}.0^{3,5}.0^{10,12}.0^{14,16}]henicos-20-en-2-yl acetate

> <JCHEM_LOGP>
1.9526909748787187

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.234967523296236

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.999148833608511

> <JCHEM_PKA_STRONGEST_BASIC>
5.357497571564484

> <JCHEM_POLAR_SURFACE_AREA>
133.78

> <JCHEM_REFRACTIVITY>
136.68680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0^{1,18}.0^{3,5}.0^{10,12}.0^{14,16}]henicos-20-en-2-yl 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       6.982  -1.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.863  -2.602   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.808  -2.796   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.670  -4.090   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.169  -5.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.453  -5.140   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.949  -4.776   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.516  -6.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.785  -7.609   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.466  -7.194   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.266  -8.460   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.112  -9.263   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.227 -10.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.997 -10.326   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.301 -11.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.520  -9.893   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.156  -8.396   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.042  -9.459   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.678  -7.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.314  -6.466   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.837  -6.033   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.359  -5.600   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.473  -4.537   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.239  -3.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.587  -3.474   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.018  -1.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.065  -3.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.376  -3.099   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.016  -1.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.880  -0.896   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.180   0.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.638   1.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.796   0.096   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.497  -1.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.039  -1.911   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       7.549  -4.095   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.964  -5.520   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.942  -7.155   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.429  -5.403   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   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    5   20   27                                             
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-Benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0,.0,.0,.0,]henicos-20-en-2-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₇NO₈

Average Mass

539.6250 Da

Monoisotopic Mass

539.25192 Da

IUPAC Name

(1R,2S,3S,5R,6R,8S,10S,12S,13S,14S,16R,17S,18R,19S)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0^{1,18}.0^{3,5}.0^{10,12}.0^{14,16}]henicos-20-en-2-yl acetate

Traditional Name

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

InChI Identifier

InChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18-,19-,20-,21+,22+,24-,25+,26+,28-,29+,30+/m0/s1

InChI Key

DMPLSVXMELJNKE-DHLNLPCBSA-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 isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Oxepane
Benzenoid
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Pyrrolidine
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.95	ChemAxon
pKa (Strongest Acidic)	3	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	136.69 m³·mol⁻¹	ChemAxon
Polarizability	56.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

32055483

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162863874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate (NP0216063)

MOL for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

3D MOL for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

3D SDF for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

3D-SDF for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

PDB for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

3D PDB for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

SMILES for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

INCHI for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

Structure for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)

3D Structure for NP0216063 ((1r,2s,3s,5r,6r,8s,10s,12s,13s,14s,16r,17s,18r,19s)-19-benzyl-6,21-dihydroxy-6,8,16,17-tetramethyl-7-oxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.0¹,¹⁸.0³,⁵.0¹⁰,¹².0¹⁴,¹⁶]henicos-20-en-2-yl acetate)