NP-MRD: Showing NP-Card for (1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one (NP0198339)

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Record Information

Version

2.0

Created at

2022-09-04 16:46:29 UTC

Updated at

2022-09-04 16:46:29 UTC

NP-MRD ID

NP0198339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one

Description

(1S,2S,15R,17R)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Based on a literature review very few articles have been published on (1S,2S,15R,17R)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]Nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218462D          

 35 41  0  0  1  0            999 V2000
    8.6985    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          2D

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M  END


  Mrv1652309042218462D          

 35 41  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0198339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2=C(O[C@]3(C)C[C@@H]4[C@@H]([C@@H]2C3)C(C)(C)OC2=C3C=CC=CC3=NC(O)=C42)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29+/m0/s1

> <INCHI_KEY>
TWTOZAQFMDPSKK-JJZWPKHFSA-N

> <FORMULA>
C29H28N2O4

> <MOLECULAR_WEIGHT>
468.553

> <EXACT_MASS>
468.20490739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
68.38402538896538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,15R,17R)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5,7,9,11,13,19(28),20,22,24-nonaen-27-one

> <JCHEM_LOGP>
4.085764092000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90341952203599

> <JCHEM_PKA_STRONGEST_BASIC>
1.1156575550201069

> <JCHEM_POLAR_SURFACE_AREA>
71.89

> <JCHEM_REFRACTIVITY>
133.11100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,15R,17R)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0^{2,15}.0^{5,14}.0^{6,11}.0^{19,28}.0^{20,25}]nonacosa-5,7,9,11,13,19(28),20,22,24-nonaen-27-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      16.237   3.929   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      15.401   5.223   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.863   5.146   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.161   3.775   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.028   6.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.730   7.810   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.268   7.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.970   9.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.508   9.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.344   8.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.642   6.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.104   6.593   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.257   9.275   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.887   9.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.011  11.513   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.226   7.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.562   5.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.191   6.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.719   8.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.421   9.505   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.213   8.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.741   9.924   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.774  11.066   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       6.235  10.248   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.202   9.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.696   9.429   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.663   8.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.136   6.822   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.641   6.498   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.675   7.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.180   7.316   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.653   5.851   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.158   5.527   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.887   4.011   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.264   4.455   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   17                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7    2                                                  
CONECT   13    6   14                                                       
CONECT   14   13   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16    5   18                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   14                                                       
CONECT   21   19   22   31                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   21   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈N₂O₄

Average Mass

468.5530 Da

Monoisotopic Mass

468.20491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=C(O[C@]3(C)C[C@@H]4[C@@H]([C@@H]2C3)C(C)(C)OC2=C3C=CC=CC3=NC(O)=C42)C2=CC=CC=C12

InChI Identifier

InChI=1S/C29H28N2O4/c1-28(2)23-17(21-24(34-28)15-9-5-7-11-19(15)30-26(21)32)13-29(3)14-18(23)22-25(35-29)16-10-6-8-12-20(16)31(4)27(22)33/h5-12,17-18,23H,13-14H2,1-4H3,(H,30,32)/t17-,18+,23-,29+/m0/s1

InChI Key

TWTOZAQFMDPSKK-JJZWPKHFSA-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 pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Alkyl aryl ether
Hydroxypyridine
Pyridinone
Benzenoid
Pyridine
Pyran
Heteroaromatic compound
Vinylogous ester
Lactam
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen 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

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

162883650

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one (NP0198339)

MOL for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

3D MOL for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

3D SDF for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

3D-SDF for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

PDB for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

3D PDB for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

SMILES for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

INCHI for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

Structure for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)

3D Structure for NP0198339 ((1s,2s,15r,17r)-13-hydroxy-3,3,17,26-tetramethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁸.0²⁰,²⁵]nonacosa-5(14),6,8,10,12,19(28),20,22,24-nonaen-27-one)