NP-MRD: Showing NP-Card for n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid (NP0251077)

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Record Information

Version

2.0

Created at

2022-09-07 14:08:42 UTC

Updated at

2022-09-07 14:08:43 UTC

NP-MRD ID

NP0251077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid

Description

N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl}-N-methylcarbamimidothioic acid belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid is found in Streptomyces fradiae. Based on a literature review very few articles have been published on N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]Nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl}-N-methylcarbamimidothioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216082D          

 38 45  0  0  0  0            999 V2000
    0.5738    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2998   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -2.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4346    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309072216082D          

 38 45  0  0  0  0            999 V2000
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    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  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
 16 17  1  0  0  0  0
 17 18  2  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
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  2  0  0  0  0
 33 34  1  0  0  0  0
 22 34  2  0  0  0  0
 15 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)C(S)=N

> <INCHI_IDENTIFIER>
InChI=1S/C29H27N5O3S/c1-29-26(36-3)19(32(2)28(30)38)12-20(37-29)33-17-10-6-4-8-14(17)22-23-16(13-31-27(23)35)21-15-9-5-7-11-18(15)34(29)25(21)24(22)33/h4-11,19-20,26H,12-13H2,1-3H3,(H2,30,38)(H,31,35)

> <INCHI_KEY>
FOUWKDQXQMBZFO-UHFFFAOYSA-N

> <FORMULA>
C29H27N5O3S

> <MOLECULAR_WEIGHT>
525.63

> <EXACT_MASS>
525.183460923

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
56.340556208634055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-N-methylcarbamimidothioic acid

> <JCHEM_LOGP>
6.176072402452957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.745381601361085

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5267874943791107

> <JCHEM_PKA_STRONGEST_BASIC>
14.700977214939279

> <JCHEM_POLAR_SURFACE_AREA>
88.0

> <JCHEM_REFRACTIVITY>
158.598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-N-methylcarbamimidothioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.071   0.570   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.335  -0.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.886  -2.148   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.160  -3.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.500  -2.818   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.387  -4.354   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       2.226  -1.953   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.269   1.921   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   34                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   34                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   11   33                                                  
CONECT   33   32   25   34                                                  
CONECT   34   33   22   15                                                  
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   23                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Value	Source
N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1,.0,.0,.0,.0,.0,]nonacosa-8,10,12,14,16,19,21,23,25,27-decaen-4-yl}-N-methylcarbamimidothioate	Generator

Chemical Formula

C₂₉H₂₇N₅O₃S

Average Mass

525.6300 Da

Monoisotopic Mass

525.18346 Da

IUPAC Name

N-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-N-methylcarbamimidothioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C(CC2OC1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)C(S)=N

InChI Identifier

InChI=1S/C29H27N5O3S/c1-29-26(36-3)19(32(2)28(30)38)12-20(37-29)33-17-10-6-4-8-14(17)22-23-16(13-31-27(23)35)21-15-9-5-7-11-18(15)34(29)25(21)24(22)33/h4-11,19-20,26H,12-13H2,1-3H3,(H2,30,38)(H,31,35)

InChI Key

FOUWKDQXQMBZFO-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

Species Name	Source	Reference
Streptomyces fradiae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Indole
Isoindole
Isoindole or derivatives
Oxane
Benzenoid
Heteroaromatic compound
Pyrrole
Cyclic carboximidic acid
Isothiourea
Carboximidamide
Azacycle
Dialkyl ether
Oxacycle
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Imine
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	6.18	ChemAxon
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	14.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	158.6 m³·mol⁻¹	ChemAxon
Polarizability	56.34 Å³	ChemAxon
Number of Rings	8	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

78094795

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid (NP0251077)

MOL for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

3D MOL for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

3D SDF for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

3D-SDF for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

PDB for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

3D PDB for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

SMILES for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

INCHI for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

Structure for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)

3D Structure for NP0251077 (n-{16-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),16,20(27),21(26),22,24-decaen-4-yl}-n-methylcarbamimidothioic acid)