NP-MRD: Showing NP-Card for (1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one (NP0232663)

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Record Information

Version

2.0

Created at

2022-09-06 13:58:14 UTC

Updated at

2022-09-06 13:58:14 UTC

NP-MRD ID

NP0232663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one

Description

Pyrropirone F belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review very few articles have been published on Pyrropirone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215582D          

 38 44  0  0  1  0            999 V2000
    3.8628   -1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0440   -1.1959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9473   -2.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 11 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062215582D          

 38 44  0  0  1  0            999 V2000
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    3.1399    1.0514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7634    0.2662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9368   -0.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2100    0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1249    0.1082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1938   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -0.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295    0.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3076    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778    1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    1.4559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4481    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    0.9191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9408    0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994   -0.7501    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  6  0  0  0
  9 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26  2  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 21  1  6  0  0  0
 27 35  1  0  0  0  0
 11 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0232663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](C)[C@H]2[C@H]3OC4CCC(CC4)C[C@@]4(O)C[C@]5(C[C@H](O)[C@@]6(C)C=C(C)[C@H]([C@H]3[C@H]6C5=O)[C@]2(C)C1)C(O)=N4

> <INCHI_IDENTIFIER>
InChI=1S/C32H47NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h12,16-17,19-26,34,37H,6-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,19?,20?,21+,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1

> <INCHI_KEY>
GJBRNWIRRXYOMO-SMNFUBRTSA-N

> <FORMULA>
C32H47NO5

> <MOLECULAR_WEIGHT>
525.73

> <EXACT_MASS>
525.345423617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.65098984357244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-5,22-dien-24-one

> <JCHEM_LOGP>
4.613952775666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.829327170890156

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.280642938552097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18444319099199846

> <JCHEM_POLAR_SURFACE_AREA>
99.35

> <JCHEM_REFRACTIVITY>
145.8827

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-5,22-dien-24-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.211  -3.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.039  -2.088   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.587  -2.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.376  -1.611   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.162  -3.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.949  -2.232   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.768  -3.762   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.703  -1.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.708   0.293   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.615   1.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.797   2.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.176   3.226   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.374   4.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.007   4.924   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.942   6.191   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.509   6.051   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.220   4.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.279   3.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.751   3.571   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.397   3.525   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.861   1.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.158   0.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.615  -0.066   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.259   0.772   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.454   2.300   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.329  -0.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.700   0.202   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.828  -1.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.152  -0.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.322   0.692   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.774   0.181   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.039   2.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.586   2.718   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.303   4.232   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.417   1.716   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.756   1.299   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.889   0.017   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.492  -1.400   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   23                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   24   37                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   36                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22    4   24                                                  
CONECT   24   23    9   25                                                  
CONECT   25   24                                                            
CONECT   26   22    2   27                                                  
CONECT   27   26   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   21   27                                                  
CONECT   36   11   37                                                       
CONECT   37   36    9   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₇NO₅

Average Mass

525.7300 Da

Monoisotopic Mass

525.34542 Da

IUPAC Name

(1R,3S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-5,22-dien-24-one

Traditional Name

(1R,3S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-5,22-dien-24-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](C)[C@H]2[C@H]3OC4CCC(CC4)C[C@@]4(O)C[C@]5(C[C@H](O)[C@@]6(C)C=C(C)[C@H]([C@H]3[C@H]6C5=O)[C@]2(C)C1)C(O)=N4

InChI Identifier

InChI=1S/C32H47NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h12,16-17,19-26,34,37H,6-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,19?,20?,21+,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1

InChI Key

GJBRNWIRRXYOMO-SMNFUBRTSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Cyclic carboximidic acid
Pyrroline
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Dialkyl ether
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.61	ChemAxon
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	-0.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	145.88 m³·mol⁻¹	ChemAxon
Polarizability	59.65 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

139590341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one (NP0232663)

MOL for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

3D MOL for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

3D SDF for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

3D-SDF for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

PDB for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

3D PDB for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

SMILES for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

INCHI for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

Structure for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)

3D Structure for NP0232663 ((1r,3s,4s,7s,8s,10r,12s,13r,14s,21r,25r,26s)-3,21,23-trihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2¹⁶,¹⁹.1¹,²¹.0⁴,²⁵.0⁷,²⁶.0⁸,¹³]nonacosa-5,22-dien-24-one)