NP-MRD: Showing NP-Card for (1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione (NP0212167)

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Record Information

Version

2.0

Created at

2022-09-05 10:44:49 UTC

Updated at

2022-09-05 10:44:49 UTC

NP-MRD ID

NP0212167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione

Description

CHEMBL4557972 belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. (1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione is found in Aspergillus flavipes. Based on a literature review very few articles have been published on CHEMBL4557972.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212442D          

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M  END

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M  END


  Mrv1652309052212442D          

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    3.1449   -3.7775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9550   -3.6216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2590   -3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.3743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6850   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6265   -0.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -0.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.6396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -3.1539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8601   -3.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -4.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6532   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -3.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -4.0108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -3.6607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3988   -4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139   -5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -2.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957   -2.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9729   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 27  1  0  0  0  0
 17 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 35  1  6  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0212167

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)\CC[C@@H](O)C(=O)[C@@H]1[C@@H]2O[C@H]([C@H]1C3=O)C1=C(C)C(O)=C(O)C(O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C33H41NO8/c1-12(2)9-18-24-15(5)14(4)11-17-10-13(3)7-8-19(35)26(37)22-23(31(40)33(17,24)32(41)34-18)29-20-16(6)25(36)28(39)27(38)21(20)30(22)42-29/h10-12,15,17-19,22-24,29-30,35-36,38-39H,7-9H2,1-6H3,(H,34,41)/b13-10+/t15-,17+,18+,19-,22-,23+,24+,29+,30-,33+/m1/s1

> <INCHI_KEY>
KQRAUHDTXGNMBP-BGLLXYPUSA-N

> <FORMULA>
C33H41NO8

> <MOLECULAR_WEIGHT>
579.69

> <EXACT_MASS>
579.283217284

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9038504264824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,7S,8R,9S,12S,13E,17R,19S,20S)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione

> <JCHEM_LOGP>
3.7424741465576257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.851235085231357

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.40121942499648

> <JCHEM_PKA_STRONGEST_BASIC>
5.131231274380869

> <JCHEM_POLAR_SURFACE_AREA>
156.88

> <JCHEM_REFRACTIVITY>
157.62470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,7S,8R,9S,12S,13E,17R,19S,20S)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0^{2,19}.0^{4,8}.0^{4,12}.0^{21,26}]heptacosa-5,10,13,21,23,25-hexaene-3,18-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      -0.696  -1.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326  -2.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.838  -2.395   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.846  -3.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.485  -3.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.414  -1.941   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.507  -0.594   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.870  -2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.479  -3.740   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.428  -5.672   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.823  -6.375   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.016  -7.301   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.182  -8.531   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.870  -7.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.383  -6.760   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.083  -5.848   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.366  -4.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.879  -4.141   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.383  -2.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.769  -0.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.895  -2.395   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.802  -1.002   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.903  -3.559   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.455  -3.061   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.399  -5.014   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.842  -6.188   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.887  -5.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.862  -5.887   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.472  -5.998   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.353  -7.856   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.342  -5.014   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.086  -6.362   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.627  -7.098   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.034  -7.487   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       0.639  -6.833   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.744  -7.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.986  -9.219   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.213 -10.186   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.423  -9.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.830  -5.305   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.179  -4.141   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.816  -4.340   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   15                                                  
CONECT   28   17   14   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    4   32   40                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   31   41                                                  
CONECT   41   40    2   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₁NO₈

Average Mass

579.6900 Da

Monoisotopic Mass

579.28322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@]23[C@H]1[C@H](C)C(C)=C[C@@H]2\C=C(C)\CC[C@@H](O)C(=O)[C@@H]1[C@@H]2O[C@H]([C@H]1C3=O)C1=C(C)C(O)=C(O)C(O)=C21

InChI Identifier

InChI=1S/C33H41NO8/c1-12(2)9-18-24-15(5)14(4)11-17-10-13(3)7-8-19(35)26(37)22-23(31(40)33(17,24)32(41)34-18)29-20-16(6)25(36)28(39)27(38)21(20)30(22)42-29/h10-12,15,17-19,22-24,29-30,35-36,38-39H,7-9H2,1-6H3,(H,34,41)/b13-10+/t15-,17+,18+,19-,22-,23+,24+,29+,30-,33+/m1/s1

InChI Key

KQRAUHDTXGNMBP-BGLLXYPUSA-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
Aspergillus flavipes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Isocoumaran
Isoindole or derivatives
Cyclic carboximidic acid
Tetrahydrofuran
Pyrroline
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
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

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

145721286

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,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione (NP0212167)

MOL for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

3D MOL for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

3D SDF for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

3D-SDF for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

PDB for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

3D PDB for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

SMILES for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

INCHI for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

Structure for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)

3D Structure for NP0212167 ((1r,2s,4r,7s,8r,9s,12s,13e,17r,19s,20s)-5,17,22,23,24-pentahydroxy-9,10,14,25-tetramethyl-7-(2-methylpropyl)-27-oxa-6-azahexacyclo[18.6.1.0²,¹⁹.0⁴,⁸.0⁴,¹².0²¹,²⁶]heptacosa-5,10,13,21,23,25-hexaene-3,18-dione)