NP-MRD: Showing NP-Card for 5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione (NP0327929)

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Record Information

Version

2.0

Created at

2022-09-12 10:56:52 UTC

Updated at

2022-09-12 10:56:53 UTC

NP-MRD ID

NP0327929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione

Description

5,11-Dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 5,11-Dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251502522D          

 40 41  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    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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  8 18  1  0  0  0  0
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 37 38  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004251502522D          

 40 41  0  0  0  0            999 V2000
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    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    6.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1NC(=O)C(CC2=CC=C(O)C(I)=C2)N(C)C(=O)C(C)NC(=O)C(C)CC(C)=CC(C)CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H42IN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)

> <INCHI_KEY>
FTQSOFUKNCQBTQ-UHFFFAOYSA-N

> <FORMULA>
C29H42IN3O7

> <MOLECULAR_WEIGHT>
671.573

> <EXACT_MASS>
671.20675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.79992859277739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3213356360000006

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.694477218392443

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.369972830285908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0424381998880174

> <JCHEM_POLAR_SURFACE_AREA>
145.26999999999998

> <JCHEM_REFRACTIVITY>
160.36640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  I   UNK     0      -4.001   3.850   0.000  0.00  0.00           I+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.000  10.780   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.667  13.860   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  17.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.707  14.763   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.533  11.711   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   38                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10                                                       
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37    4   39                                                  
CONECT   39   38                                                            
CONECT   40   30                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂IN₃O₇

Average Mass

671.5730 Da

Monoisotopic Mass

671.20675 Da

IUPAC Name

6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

Traditional Name

6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC(O)C1NC(=O)C(CC2=CC=C(O)C(I)=C2)N(C)C(=O)C(C)NC(=O)C(C)CC(C)=CC(C)CC(C)OC1=O

InChI Identifier

InChI=1S/C29H42IN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)

InChI Key

FTQSOFUKNCQBTQ-UHFFFAOYSA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Carboxylic acid
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	3.08	ALOGPS
logP	3.32	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.27 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160.37 m³·mol⁻¹	ChemAxon
Polarizability	63.8 Å³	ChemAxon
Number of Rings	2	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

73061722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione (NP0327929)

MOL for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

3D MOL for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

3D SDF for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

3D-SDF for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

PDB for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

3D PDB for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

SMILES for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

INCHI for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

Structure for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)

3D Structure for NP0327929 (5,11-dihydroxy-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(1-hydroxyethyl)-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadeca-4,10,14-triene-2,8-dione)