NP-MRD: Showing NP-Card for (2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol (NP0234012)

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Record Information

Version

2.0

Created at

2022-09-06 15:49:30 UTC

Updated at

2022-09-06 15:49:30 UTC

NP-MRD ID

NP0234012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol

Description

J3.642.054E belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on J3.642.054E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217492D          

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M  END

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M  END


  Mrv1652309062217492D          

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M  END
> <DATABASE_ID>
NP0234012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N4O4/c1-28-26(35-3)19(30(2)34)12-20(36-28)31-17-10-6-4-8-14(17)22-23-16(13-29-27(23)33)21-15-9-5-7-11-18(15)32(28)25(21)24(22)31/h4-11,19-20,26,34H,12-13H2,1-3H3,(H,29,33)/t19-,20-,26-,28+/m1/s1

> <INCHI_KEY>
GNPBRYWPIIHXSV-BXILDPBISA-N

> <FORMULA>
C28H26N4O4

> <MOLECULAR_WEIGHT>
482.54

> <EXACT_MASS>
482.195405333

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.02021177659674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-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-16-ol

> <JCHEM_LOGP>
4.407429533333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.897286942360015

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.695715398969871

> <JCHEM_PKA_STRONGEST_BASIC>
4.002529963778897

> <JCHEM_POLAR_SURFACE_AREA>
84.38000000000001

> <JCHEM_REFRACTIVITY>
134.65839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-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-16-ol

> <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       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  O   UNK     0       3.500  -2.818   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.411   0.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.195   2.043   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.269   1.921   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   36  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   11                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   32                                                  
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   32                                                  
CONECT   21   20   22   36                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29    9   31                                                  
CONECT   31   30   23   32                                                  
CONECT   32   31   20   13                                                  
CONECT   33   22   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   21                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₆N₄O₄

Average Mass

482.5400 Da

Monoisotopic Mass

482.19541 Da

IUPAC Name

(2S,3R,4R,6R)-4-[hydroxy(methyl)amino]-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-16-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O)N(C)O

InChI Identifier

InChI=1S/C28H26N4O4/c1-28-26(35-3)19(30(2)34)12-20(36-28)31-17-10-6-4-8-14(17)22-23-16(13-29-27(23)33)21-15-9-5-7-11-18(15)32(28)25(21)24(22)31/h4-11,19-20,26,34H,12-13H2,1-3H3,(H,29,33)/t19-,20-,26-,28+/m1/s1

InChI Key

GNPBRYWPIIHXSV-BXILDPBISA-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
Isoindolone
Indole
Isoindoline
Isoindole or derivatives
Oxane
Benzenoid
Heteroaromatic compound
Pyrrole
Carboxamide group
Secondary carboxylic acid amide
Lactam
Azacycle
N-organohydroxylamine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.41	ChemAxon
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.66 m³·mol⁻¹	ChemAxon
Polarizability	51.02 Å³	ChemAxon
Number of Rings	8	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

8655805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10480397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol (NP0234012)

MOL for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

3D MOL for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

3D SDF for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

3D-SDF for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

PDB for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

3D PDB for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

SMILES for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

INCHI for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

Structure for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)

3D Structure for NP0234012 ((2s,3r,4r,6r)-4-[hydroxy(methyl)amino]-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-16-ol)