NP-MRD: Showing NP-Card for 19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one (NP0191366)

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Record Information

Version

2.0

Created at

2022-09-04 08:18:08 UTC

Updated at

2022-09-04 08:18:08 UTC

NP-MRD ID

NP0191366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one

Description

19-Hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]Dotriaconta-11,13,15,17,19,22,24,26,28,30-decaen-5-one belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. 19-Hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]Dotriaconta-11,13,15,17,19,22,24,26,28,30-decaen-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504572D          

 36 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171504572D          

 36 44  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0191366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C2CC3OC(C)(C2OC1=O)N1C2=C(C=CC=C2)C2=C1C1=C(C4=CC=CC=C4N31)C1=C2CNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H22N4O4/c1-28-25-18(30(2)27(34)35-25)11-19(36-28)31-16-9-5-3-7-13(16)21-22-15(12-29-26(22)33)20-14-8-4-6-10-17(14)32(28)24(20)23(21)31/h3-10,18-19,25H,11-12H2,1-2H3,(H,29,33)

> <INCHI_KEY>
UDXCOJMLJPAVLF-UHFFFAOYSA-N

> <FORMULA>
C28H22N4O4

> <MOLECULAR_WEIGHT>
478.508

> <EXACT_MASS>
478.164105204

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.73496038160431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11,13,15,17(31),18(22),23(30),24(29),25,27-nonaene-5,19-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.0743571403333325

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.945915184040693

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.418345442287247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4854275494358493

> <JCHEM_POLAR_SURFACE_AREA>
77.73000000000002

> <JCHEM_REFRACTIVITY>
130.54909999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11,13,15,17(31),18(22),23(30),24(29),25,27-nonaene-5,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.010   5.371   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      16.903   4.300   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      15.386   4.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.404   5.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.676   5.752   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.733   4.342   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.978   2.975   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.332   1.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.664   3.206   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.735   2.099   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.118   2.775   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.479   2.053   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.369   2.426   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.030   0.858   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.916  -0.401   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.267  -1.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.734  -1.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.848  -0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.496   0.721   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.813   2.177   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.376   2.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.006   2.095   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.913   3.179   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.607   4.554   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.902   5.923   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.129   4.319   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.352   5.388   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.525   6.979   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.454   8.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.877   9.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.371   9.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.442   8.834   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.019   7.353   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.938   5.951   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.794   4.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.969   3.214   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14   36                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   13   20                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₂N₄O₄

Average Mass

478.5080 Da

Monoisotopic Mass

478.16411 Da

IUPAC Name

2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11,13,15,17(31),18(22),23(30),24(29),25,27-nonaene-5,19-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1C2CC3OC(C)(C2OC1=O)N1C2=C(C=CC=C2)C2=C1C1=C(C4=CC=CC=C4N31)C1=C2CNC1=O

InChI Identifier

InChI=1S/C28H22N4O4/c1-28-25-18(30(2)27(34)35-25)11-19(36-28)31-16-9-5-3-7-13(16)21-22-15(12-29-26(22)33)20-14-8-4-6-10-17(14)32(28)24(20)23(21)31/h3-10,18-19,25H,11-12H2,1-2H3,(H,29,33)

InChI Key

UDXCOJMLJPAVLF-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 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
Oxazolidinone
Benzenoid
Heteroaromatic compound
Oxazolidine
Cyclic carboximidic acid
Pyrrole
Carbamic acid ester
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
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	3.44	ALOGPS
logP	4.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.73 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	130.55 m³·mol⁻¹	ChemAxon
Polarizability	50.73 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

73019485

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one (NP0191366)

MOL for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

3D MOL for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

3D SDF for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

3D-SDF for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

PDB for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

3D PDB for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

SMILES for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

INCHI for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

Structure for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)

3D Structure for NP0191366 (19-hydroxy-2,6-dimethyl-4,32-dioxa-1,6,10,20-tetraazanonacyclo[15.12.2.1²,⁹.0³,⁷.0¹⁰,³¹.0¹¹,¹⁶.0¹⁸,²².0²³,³⁰.0²⁴,²⁹]dotriaconta-11(16),12,14,17(31),18(22),19,23(30),24(29),25,27-decaen-5-one)