NP-MRD: Showing NP-Card for (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0295546)

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Record Information

Version

2.0

Created at

2022-09-10 04:34:32 UTC

Updated at

2022-09-10 04:34:32 UTC

NP-MRD ID

NP0295546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Description

RA-XXI belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione is found in Rubia cordifolia. (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione was first documented in 2021 (PMID: 33572569). Based on a literature review very few articles have been published on RA-XXI.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206342D          

 56 60  0  0  1  0            999 V2000
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    0.8503   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5909   -1.7874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102206342D          

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 51 52  2  0  0  0  0
 45 52  1  0  0  0  0
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 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2CC3=CC=C(O)C(OC4=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C(O)[C@H](CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N6O9/c1-8-30-40(53)45(4)31(19-25-9-14-28(55-7)15-10-25)38(51)43-24(3)39(52)47(6)33-20-26-11-16-29(17-12-26)56-35-22-27(13-18-34(35)48)21-32(46(5)41(33)54)37(50)42-23(2)36(49)44-30/h9-18,22-24,30-33,48H,8,19-21H2,1-7H3,(H,42,50)(H,43,51)(H,44,49)/t23-,24+,30+,31+,32+,33+/m1/s1

> <INCHI_KEY>
ACEQNDYOKLYLAP-YQPHQQCRSA-N

> <FORMULA>
C41H50N6O9

> <MOLECULAR_WEIGHT>
770.884

> <EXACT_MASS>
770.363927214

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
78.4660049893654

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_LOGP>
2.783174004965843

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.8310674321994447

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.3778440789092845

> <JCHEM_PKA_STRONGEST_BASIC>
5.340900792010201

> <JCHEM_POLAR_SURFACE_AREA>
197.39

> <JCHEM_REFRACTIVITY>
207.04749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.692  -0.481   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.324  -1.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.027  -0.358   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.317  -1.123   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.587  -2.647   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.354  -3.570   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.970  -3.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.141  -4.867   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.165  -2.360   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.560  -3.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.605  -4.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.928  -2.273   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.811  -3.633   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.363  -3.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.050  -2.483   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.096  -1.399   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.533  -1.899   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.597  -0.786   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.096  -3.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.918  -4.397   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.286  -2.153   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.529  -0.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.126   0.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.194   2.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.615   2.128   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.045   0.711   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.994  -0.482   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.005   2.576   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.460   2.111   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.654   0.709   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.311   1.464   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.900  -0.662   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.405  -0.292   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.034   2.803   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       5.638   2.154   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.458   4.243   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.580   5.299   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.051   4.906   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.975   6.445   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       3.720   4.109   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.261   4.639   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.050   6.164   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.007   3.738   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.365   4.438   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.445   5.976   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.817   6.676   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.897   8.213   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.605   9.052   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.685  10.590   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.057  11.289   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.767   8.352   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.847   6.814   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.014   2.192   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       2.415   1.552   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.162   1.184   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.587   1.767   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   12   33                                                  
CONECT   33   32                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   53                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51   45                                                       
CONECT   53   43   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₀N₆O₉

Average Mass

770.8840 Da

Monoisotopic Mass

770.36393 Da

IUPAC Name

(1S,4R,7S,10S,13S,16S)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^{18,21}.1^{23,27}]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1N=C(O)[C@@H](C)N=C(O)[C@@H]2CC3=CC=C(O)C(OC4=CC=C(C[C@H](N(C)C(=O)[C@H](C)N=C(O)[C@H](CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

InChI Identifier

InChI=1S/C41H50N6O9/c1-8-30-40(53)45(4)31(19-25-9-14-28(55-7)15-10-25)38(51)43-24(3)39(52)47(6)33-20-26-11-16-29(17-12-26)56-35-22-27(13-18-34(35)48)21-32(46(5)41(33)54)37(50)42-23(2)36(49)44-30/h9-18,22-24,30-33,48H,8,19-21H2,1-7H3,(H,42,50)(H,43,51)(H,44,49)/t23-,24+,30+,31+,32+,33+/m1/s1

InChI Key

ACEQNDYOKLYLAP-YQPHQQCRSA-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
Rubia cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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
logP	2.78	ChemAxon
pKa (Strongest Acidic)	0.38	ChemAxon
pKa (Strongest Basic)	5.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	197.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	207.05 m³·mol⁻¹	ChemAxon
Polarizability	78.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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

24861920

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Balachandran P, Ibrahim MA, Zhang J, Wang M, Pasco DS, Muhammad I: Crosstalk of Cancer Signaling Pathways by Cyclic Hexapeptides and Anthraquinones from Rubia cordifolia. Molecules. 2021 Jan 31;26(3):735. doi: 10.3390/molecules26030735. [PubMed:33572569 ]
LOTUS database [Link]

Showing NP-Card for (1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione (NP0295546)

MOL for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D MOL for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D SDF for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D-SDF for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

PDB for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D PDB for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

SMILES for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

INCHI for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

Structure for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)

3D Structure for NP0295546 ((1s,4r,7s,10s,13s,16s)-7-ethyl-2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaene-8,14,30-trione)