NP-MRD: Showing NP-Card for (3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0208694)

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Record Information

Version

2.0

Created at

2022-09-05 05:47:46 UTC

Updated at

2022-09-05 05:47:46 UTC

NP-MRD ID

NP0208694

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione

Description

(3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1S)-1-hydroxyethyl]-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione is found in Silene tunicoides. Based on a literature review very few articles have been published on (3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1S)-1-hydroxyethyl]-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]Triaconta-4,7,10,19,22,25-hexaene-2,17-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207472D          

 62 66  0  0  1  0            999 V2000
    0.3663    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 12 79  1  0
M  END


  Mrv1652309052207472D          

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M  END
> <DATABASE_ID>
NP0208694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C1=O)C(C)C)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28-,31-,32-,33-,34-,36-,37-,38-/m0/s1

> <INCHI_KEY>
UYJODWDXFNUAQH-WUQPOLMWSA-N

> <FORMULA>
C45H62N8O9

> <MOLECULAR_WEIGHT>
859.038

> <EXACT_MASS>
858.463975608

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.14528779554689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1S)-1-hydroxyethyl]-18-(propan-2-yl)-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0^{12,16}]triaconta-4,7,10,19,22,25-hexaene-2,17-dione

> <JCHEM_LOGP>
5.0795680613159995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5131346447144485

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.074070307836916

> <JCHEM_PKA_STRONGEST_BASIC>
1.966053621398629

> <JCHEM_POLAR_SURFACE_AREA>
256.39

> <JCHEM_REFRACTIVITY>
230.18640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,18S,21S,27S)-9,21-dibenzyl-3-[(2S)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1S)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0^{12,16}]triaconta-4,7,10,19,22,25-hexaene-2,17-dione

> <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       0.684   3.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.231   2.129   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.751   1.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.299   0.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.724   3.077   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.245   2.831   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.401   1.299   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.152   0.398   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.806   0.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.962  -0.864   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.713  -1.765   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.367  -1.494   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       8.054   1.570   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.248   0.597   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.002  -0.923   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.688   1.144   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.881   0.171   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.636  -1.349   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.829  -2.322   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.584  -3.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.144  -4.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.950  -3.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.196  -1.896   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      10.933   2.664   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.465   2.821   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.367   1.572   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.096   4.225   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.562   4.697   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.567   6.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.872   7.328   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.195   5.474   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.168   6.668   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.690   6.904   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.620   8.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.593   9.301   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.046  10.741   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.114   9.055   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.100   8.353   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      10.944   9.885   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.193  10.786   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.539  10.516   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.383  12.048   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.632  12.949   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.476  14.481   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.724  15.383   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.129  14.752   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.285  13.220   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.037  12.318   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       8.290   9.615   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.097  10.588   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.342  12.108   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.657  10.040   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       5.411   8.520   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       3.879   8.364   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.978   9.613   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.249   6.959   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.783   6.488   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.778   4.948   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.473   3.857   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       4.150   5.710   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       3.177   4.517   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.655   4.280   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   41   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   56   61                                                  
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₂N₈O₉

Average Mass

859.0380 Da

Monoisotopic Mass

858.46398 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)CN=C(O)[C@@H]2CCCN2C1=O)C(C)C)[C@H](C)O

InChI Identifier

InChI=1S/C45H62N8O9/c1-6-27(4)37-45(62)52-21-13-19-33(52)41(58)46-25-35(55)47-31(23-29-15-9-7-10-16-29)39(56)49-36(26(2)3)44(61)53-22-14-20-34(53)42(59)48-32(24-30-17-11-8-12-18-30)40(57)51-38(28(5)54)43(60)50-37/h7-12,15-18,26-28,31-34,36-38,54H,6,13-14,19-25H2,1-5H3,(H,46,58)(H,47,55)(H,48,59)(H,49,56)(H,50,60)(H,51,57)/t27-,28-,31-,32-,33-,34-,36-,37-,38-/m0/s1

InChI Key

UYJODWDXFNUAQH-WUQPOLMWSA-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
Silene tunicoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Carboxamide group
Lactam
Secondary alcohol
Azacycle
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
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

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

162924072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione (NP0208694)

MOL for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D MOL for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D SDF for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D-SDF for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

PDB for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D PDB for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

SMILES for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

INCHI for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

Structure for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)

3D Structure for NP0208694 ((3s,6s,9s,12s,18s,21s,27s)-9,21-dibenzyl-3-[(2s)-butan-2-yl]-5,8,11,20,23,26-hexahydroxy-6-[(1s)-1-hydroxyethyl]-18-isopropyl-1,4,7,10,16,19,22,25-octaazatricyclo[25.3.0.0¹²,¹⁶]triaconta-4,7,10,19,22,25-hexaene-2,17-dione)