NP-MRD: Showing NP-Card for 7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one (NP0280224)

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Record Information

Version

2.0

Created at

2022-09-09 05:53:34 UTC

Updated at

2022-09-09 05:53:34 UTC

NP-MRD ID

NP0280224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one

Description

7,9-Dihydroxy-4,4,4',4',12',14'-hexamethyl-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecane]-13'-one belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. 7,9-Dihydroxy-4,4,4',4',12',14'-hexamethyl-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecane]-13'-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513262D          

 36 42  0  0  0  0            999 V2000
    0.0839   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1246    1.3511    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


  Mrv1533004251513262D          

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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  9 26  1  0  0  0  0
 13 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCN2CC34CC5(C(=O)NC6=C7OC=CC(C)(C)OC7=CC(O)=C56)C(C)(C)C3CC12C(=O)N4C

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N3O5/c1-15-7-9-31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)19-16(32)11-17-21(20(19)29-22(27)33)35-10-8-24(2,3)36-17/h8,10-11,15,18,32H,7,9,12-14H2,1-6H3,(H,29,33)

> <INCHI_KEY>
RLPOLRXLEOHOIK-UHFFFAOYSA-N

> <FORMULA>
C28H35N3O5

> <MOLECULAR_WEIGHT>
493.604

> <EXACT_MASS>
493.257671239

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.665900233094234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.1758324581475157

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.663736324083146

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.271976652986064

> <JCHEM_PKA_STRONGEST_BASIC>
8.4837153826328

> <JCHEM_POLAR_SURFACE_AREA>
91.34000000000002

> <JCHEM_REFRACTIVITY>
135.40699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione

> <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       0.157  -1.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.333   0.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.894   1.103   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.233   2.522   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.365   2.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.546   3.744   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.135   3.088   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.527   3.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.788   2.926   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.342   4.364   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.504   5.656   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.879   4.282   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.277   2.794   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.648   2.093   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.801   3.114   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.318   2.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.057   1.498   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.461   0.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.978  -0.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.540  -1.460   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.979  -0.342   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.727   0.555   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.435  -0.282   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.063   0.418   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.771  -0.419   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.984   1.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.154   1.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.639   1.087   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.975  -0.037   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.557   1.440   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.390   0.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.779   0.812   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.160   1.281   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.532   0.581   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       2.745   2.625   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.375   3.330   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30   35                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   26   27                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    9   13                                                  
CONECT   27    9   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27    7   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31    2    5   33                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    7   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₃O₅

Average Mass

493.6040 Da

Monoisotopic Mass

493.25767 Da

IUPAC Name

7-hydroxy-4,4,4',4',12',14'-hexamethyl-9,10-dihydro-4H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione

Traditional Name

7-hydroxy-4,4,4',4',12',14'-hexamethyl-10H-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecane]-9,13'-dione

CAS Registry Number

Not Available

SMILES

CC1CCN2CC34CC5(C(=O)NC6=C7OC=CC(C)(C)OC7=CC(O)=C56)C(C)(C)C3CC12C(=O)N4C

InChI Identifier

InChI=1S/C28H35N3O5/c1-15-7-9-31-14-26-13-27(25(4,5)18(26)12-28(15,31)23(34)30(26)6)19-16(32)11-17-21(20(19)29-22(27)33)35-10-8-24(2,3)36-17/h8,10-11,15,18,32H,7,9,12-14H2,1-6H3,(H,29,33)

InChI Key

RLPOLRXLEOHOIK-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 azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Azaspirodecane
3-alkylindole
Indole or derivatives
Indolizidine
1,4-dioxepine
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Delta-lactam
Dioxepine
Aralkylamine
Phenol
Piperidinone
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Piperidine
Benzenoid
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic carboximidic acid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Lactam
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Ether
Azacycle
Oxacycle
Carboxylic acid derivative
Amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic oxide
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	3.43	ALOGPS
logP	2.18	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	8.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	135.41 m³·mol⁻¹	ChemAxon
Polarizability	53.67 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one (NP0280224)

MOL for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D MOL for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D SDF for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D-SDF for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

PDB for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D PDB for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

SMILES for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

INCHI for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

Structure for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)

3D Structure for NP0280224 (7,9-dihydroxy-4,4,4',4',12',14'-hexamethyl-9',14'-diazaspiro[[1,4]dioxepino[2,3-g]indole-8,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]tetradecan]-13'-one)