NP-MRD: Showing NP-Card for (1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione (NP0311629)

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Record Information

Version

2.0

Created at

2022-09-11 07:44:59 UTC

Updated at

2022-09-11 07:44:59 UTC

NP-MRD ID

NP0311629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione

Description

(1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]Heptacos-6-ene-8,11,25-trione 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. Based on a literature review very few articles have been published on (1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]Heptacos-6-ene-8,11,25-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112209452D          

 36 42  0  0  1  0            999 V2000
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M  END

     RDKit          2D

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M  END


  Mrv1652309112209452D          

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    1.7836   -0.8569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5920   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776    1.4854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5317    1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  1  0  0  0
 15 33  1  1  0  0  0
 31 34  1  6  0  0  0
 26 34  1  0  0  0  0
 12 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  6  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2CN3[C@](CC[C@@]4(C)[C@]5(C)CC(=O)O[C@@]34C[C@@]3(C)[C@@H]4CC(C)=CC(=O)[C@H]4[C@@H](C)C(=O)[C@H]53)(C1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h11,17-20,23,25H,7-10,12-15H2,1-6H3/t17-,18+,19+,20+,23-,25-,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
MHFATIOKBJDEOV-HBNWOICASA-N

> <FORMULA>
C30H41NO5

> <MOLECULAR_WEIGHT>
495.66

> <EXACT_MASS>
495.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.40921528761362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-8,11,25-trione

> <JCHEM_LOGP>
4.978978456666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.957054435768214

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.11023779081488

> <JCHEM_PKA_STRONGEST_BASIC>
2.091752227116925

> <JCHEM_POLAR_SURFACE_AREA>
72.91000000000001

> <JCHEM_REFRACTIVITY>
135.3718

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,9R,10R,12S,13R,14S,17S,19S,21R)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1^{17,21}.0^{1,14}.0^{3,12}.0^{4,9}.0^{17,23}]heptacos-6-ene-8,11,25-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.950   2.474   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.460   2.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.586   4.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.978   5.184   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.835   6.795   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.244   4.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.637   4.966   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.922   6.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.903   4.089   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.089   5.198   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.777   2.554   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.164   2.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.083   0.864   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.865   0.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.523  -0.946   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.973  -1.465   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.365  -0.807   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.797  -1.719   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.884   0.643   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.226   2.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.628   2.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.502   0.882   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.411  -0.346   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.461   1.752   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.922   1.772   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.125   0.415   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.894   1.515   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.358   1.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.847   2.199   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.102  -0.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.329  -1.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.838  -2.231   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.961  -1.012   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0       4.159  -0.552   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.118   2.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.726   2.115   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   20                                                  
CONECT   12   11   13   14   35                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22   33                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   11   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   15   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   33   34                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   26   15                                                  
CONECT   34   31   26                                                       
CONECT   35   12    6   36                                                  
CONECT   36   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁NO₅

Average Mass

495.6600 Da

Monoisotopic Mass

495.29847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2CN3[C@](CC[C@@]4(C)[C@]5(C)CC(=O)O[C@@]34C[C@@]3(C)[C@@H]4CC(C)=CC(=O)[C@H]4[C@@H](C)C(=O)[C@H]53)(C1)O2

InChI Identifier

InChI=1S/C30H41NO5/c1-16-10-20-23(21(32)11-16)18(3)24(34)25-26(20,4)15-30-28(6,27(25,5)13-22(33)36-30)7-8-29-12-17(2)9-19(35-29)14-31(29)30/h11,17-20,23,25H,7-10,12-15H2,1-6H3/t17-,18+,19+,20+,23-,25-,26-,27+,28-,29-,30+/m0/s1

InChI Key

MHFATIOKBJDEOV-HBNWOICASA-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

Azaspirodecane
Quinolidine
Azepane
Cyclohexenone
Delta valerolactone
Delta_valerolactone
Piperidine
Oxane
Oxazolidine
Carboxylic acid ester
Hemiaminal
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

24941956

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione (NP0311629)

MOL for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

3D MOL for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

3D SDF for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

3D-SDF for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

PDB for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

3D PDB for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

SMILES for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

INCHI for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

Structure for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)

3D Structure for NP0311629 ((1r,3s,4r,9r,10r,12s,13r,14s,17s,19s,21r)-3,6,10,13,14,19-hexamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1¹⁷,²¹.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁷,²³]heptacos-6-ene-8,11,25-trione)