NP-MRD: Showing NP-Card for (3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione (NP0177302)

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Record Information

Version

2.0

Created at

2022-09-03 15:07:06 UTC

Updated at

2022-09-03 15:07:06 UTC

NP-MRD ID

NP0177302

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione

Description

(3S,9S,12S,18S,24S,27S,30S,33S)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]Hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione is found in Sagina japonica. Based on a literature review very few articles have been published on (3S,9S,12S,18S,24S,27S,30S,33S)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]Hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032217072D          

 69 74  0  0  1  0            999 V2000
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M  END

     RDKit          3D

138143  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032217072D          

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M  END
> <DATABASE_ID>
NP0177302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H69N9O10/c1-30(2)24-34-44(63)55-36(26-32-14-7-5-8-15-32)48(67)57-21-11-18-39(57)46(65)51-28-42(61)52-38(29-60)45(64)56-37(27-33-16-9-6-10-17-33)49(68)59-23-13-20-41(59)50(69)58-22-12-19-40(58)47(66)54-35(25-31(3)4)43(62)53-34/h5-10,14-17,30-31,34-41,60H,11-13,18-29H2,1-4H3,(H,51,65)(H,52,61)(H,53,62)(H,54,66)(H,55,63)(H,56,64)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
CRJAXWUEWPRPNE-PVEGFDORSA-N

> <FORMULA>
C50H69N9O10

> <MOLECULAR_WEIGHT>
956.155

> <EXACT_MASS>
955.516739458

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
101.39032613555499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,12S,18S,24S,27S,30S,33S)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0^{3,7}.0^{18,22}]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione

> <JCHEM_LOGP>
4.731758743120891

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5498490169298784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0652384710153786

> <JCHEM_PKA_STRONGEST_BASIC>
1.8995474439073192

> <JCHEM_POLAR_SURFACE_AREA>
276.7

> <JCHEM_REFRACTIVITY>
255.50909999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,12S,18S,24S,27S,30S,33S)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0^{3,7}.0^{18,22}]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       6.038  -0.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.190  -1.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.882  -2.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.651  -0.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.959   0.760   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.420   1.248   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.154  -0.106   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.348  -1.418   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.693  -0.147   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.427  -1.501   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.622  -2.813   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.356  -4.167   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082  -2.772   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      13.499   1.166   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.931   0.601   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.158  -0.923   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.137   1.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.656   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.368   2.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.989   4.084   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      15.910   3.082   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      17.371   3.569   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.904   3.421   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.679   5.078   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.006   5.859   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.674   7.363   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.841   7.828   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      16.526   6.099   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.332   7.412   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      18.601   8.284   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.598   8.766   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.403  10.078   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.942  10.037   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.748  11.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.287  11.309   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.021   9.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.216   8.642   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.676   8.683   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      15.058   8.807   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      14.831  10.330   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.037  11.288   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.399  10.896   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.172  12.419   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.378  13.377   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      12.193   9.938   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      11.040  10.959   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.348  12.468   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.580  10.471   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       9.272   8.962   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.732   9.003   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.998  10.357   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.927   7.691   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.412   7.411   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.210   5.884   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.900   4.904   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       7.661   6.337   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       6.455   5.379   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       4.964   4.994   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.682   3.856   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.476   2.898   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.043   3.463   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.838   2.505   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.405   3.070   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.178   4.594   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.384   5.552   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.817   4.986   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       8.114   3.290   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       7.806   1.782   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.346   1.294   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   68                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   52   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   59   68                                                       
CONECT   68   67    5   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₉N₉O₁₀

Average Mass

956.1550 Da

Monoisotopic Mass

955.51674 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](CC(C)C)N=C1O

InChI Identifier

InChI=1S/C50H69N9O10/c1-30(2)24-34-44(63)55-36(26-32-14-7-5-8-15-32)48(67)57-21-11-18-39(57)46(65)51-28-42(61)52-38(29-60)45(64)56-37(27-33-16-9-6-10-17-33)49(68)59-23-13-20-41(59)50(69)58-22-12-19-40(58)47(66)54-35(25-31(3)4)43(62)53-34/h5-10,14-17,30-31,34-41,60H,11-13,18-29H2,1-4H3,(H,51,65)(H,52,61)(H,53,62)(H,54,66)(H,55,63)(H,56,64)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1

InChI Key

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

162926867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione (NP0177302)

MOL for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

3D MOL for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

3D SDF for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

3D-SDF for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

PDB for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

3D PDB for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

SMILES for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

INCHI for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

Structure for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)

3D Structure for NP0177302 ((3s,9s,12s,18s,24s,27s,30s,33s)-9,24-dibenzyl-11,14,17,26,29,32-hexahydroxy-12-(hydroxymethyl)-27,30-bis(2-methylpropyl)-1,7,10,13,16,22,25,28,31-nonaazatetracyclo[31.3.0.0³,⁷.0¹⁸,²²]hexatriaconta-10,13,16,25,28,31-hexaene-2,8,23-trione)