NP-MRD: Showing NP-Card for 11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate (NP0268724)

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Record Information

Version

2.0

Created at

2022-09-08 13:56:19 UTC

Updated at

2022-09-08 13:56:19 UTC

NP-MRD ID

NP0268724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate

Description

11,12,16-Trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]Tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. 11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate is found in Kopsia singapurensis. Based on a literature review very few articles have been published on 11,12,16-trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]Tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215562D          

 39 44  0  0  1  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 18  1  6  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082215562D          

 39 44  0  0  1  0            999 V2000
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6741   -2.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750   -2.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3367   -3.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -3.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 18  1  6  0  0  0
 15 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C2=C(C=CC3=C2OCO3)[C@@]23CCN4C=C(C=O)[C@H](O)[C@](CC[C@H]2[C@@]1(O)C(=O)OC)([C@@H]34)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2O11/c1-35-21(31)25-7-6-16-24(8-9-27(20(24)25)10-13(11-29)19(25)30)14-4-5-15-18(39-12-38-15)17(14)28(23(33)37-3)26(16,34)22(32)36-2/h4-5,10-11,16,19-20,30,34H,6-9,12H2,1-3H3/t16-,19+,20-,24+,25-,26-/m1/s1

> <INCHI_KEY>
NGEOGYFJDBXHGB-UPPVHMAQSA-N

> <FORMULA>
C26H28N2O11

> <MOLECULAR_WEIGHT>
544.513

> <EXACT_MASS>
544.16930973

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.92418888379391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,12,16-trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0^{1,13}.0^{2,10}.0^{5,9}.0^{20,23}]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate

> <JCHEM_LOGP>
0.13295434600000056

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.614181264216114

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.348373104864601

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6882541530333047

> <JCHEM_POLAR_SURFACE_AREA>
161.37

> <JCHEM_REFRACTIVITY>
128.69419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11,12,16-trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0^{1,13}.0^{2,10}.0^{5,9}.0^{20,23}]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.423  -0.113   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.134  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.039   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.134   2.016   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.813   0.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.186   1.667   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.136  -1.701   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.725  -4.440   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.279  -4.440   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.740  -4.493   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.095  -5.746   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.372  -7.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   33                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    7   16   32   39                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   39                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   33                                                  
CONECT   33   32    5   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   25   18   15                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Value	Source
11,12,16-Trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0,.0,.0,.0,]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylic acid	Generator

Chemical Formula

C₂₆H₂₈N₂O₁₁

Average Mass

544.5130 Da

Monoisotopic Mass

544.16931 Da

IUPAC Name

11,12,16-trimethyl (1R,12R,13R,16S,17S,23R)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0^{1,13}.0^{2,10}.0^{5,9}.0^{20,23}]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)N1C2=C(C=CC3=C2OCO3)[C@@]23CCN4C=C(C=O)[C@H](O)[C@](CC[C@H]2[C@@]1(O)C(=O)OC)([C@@H]34)C(=O)OC

InChI Identifier

InChI=1S/C26H28N2O11/c1-35-21(31)25-7-6-16-24(8-9-27(20(24)25)10-13(11-29)19(25)30)14-4-5-15-18(39-12-38-15)17(14)28(23(33)37-3)26(16,34)22(32)36-2/h4-5,10-11,16,19-20,30,34H,6-9,12H2,1-3H3/t16-,19+,20-,24+,25-,26-/m1/s1

InChI Key

NGEOGYFJDBXHGB-UPPVHMAQSA-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
Kopsia singapurensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Phenanthrolines

Sub Class

Not Available

Direct Parent

Phenanthrolines

Alternative Parents

Substituents

Benzoquinoline
Phenanthridine
1,8-phenanthroline
Alpha-amino acid ester
Alpha-amino acid or derivatives
Tetrahydroquinoline
Quinoline
Benzodioxole
Indole or derivatives
Beta-hydroxy acid
Aralkylamine
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Carbamic acid ester
Methyl ester
Vinylogous amide
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Secondary alcohol
Amino acid or derivatives
Carboxylic acid ester
Carbonic acid derivative
Azacycle
Oxacycle
Enamine
Acetal
Alkanolamine
Carboxylic acid derivative
Allylamine
Aldehyde
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen 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	0.13	ChemAxon
pKa (Strongest Acidic)	10.35	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	161.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.69 m³·mol⁻¹	ChemAxon
Polarizability	52.92 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163068447

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate (NP0268724)

MOL for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

3D MOL for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

3D SDF for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

3D-SDF for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

PDB for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

3D PDB for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

SMILES for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

INCHI for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

Structure for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)

3D Structure for NP0268724 (11,12,16-trimethyl (1r,12r,13r,16s,17s,23r)-18-formyl-12,17-dihydroxy-6,8-dioxa-11,20-diazahexacyclo[14.6.1.0¹,¹³.0²,¹⁰.0⁵,⁹.0²⁰,²³]tricosa-2(10),3,5(9),18-tetraene-11,12,16-tricarboxylate)