NP-MRD: Showing NP-Card for 4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione (NP0221426)

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Record Information

Version

2.0

Created at

2022-09-05 23:00:07 UTC

Updated at

2022-09-05 23:00:07 UTC

NP-MRD ID

NP0221426

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione

Description

4,4',6',12',17',17'-Hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]Tetracosane]-20',22'-diene-5,19'-dione belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. 4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione is found in Larix kaempferi and Pseudolarix amabilis. Based on a literature review very few articles have been published on 4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]Tetracosane]-20',22'-diene-5,19'-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201002D          

 36 41  0  0  0  0            999 V2000
    6.8401    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    0.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7092    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2494    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -0.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
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 36 78  1  0
M  END


  Mrv1652309062201002D          

 36 41  0  0  0  0            999 V2000
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   -1.0075    1.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    0.2109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750    1.8027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    2.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(CC(C)C3C(CC4(C)CCCC5C6=CC(CCC34C)OC6=CC(=O)OC5(C)C)O2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O6/c1-17-14-30(15-18(2)26(32)36-30)34-23-16-28(5)10-7-8-21-20-12-19(9-11-29(28,6)25(17)23)33-22(20)13-24(31)35-27(21,3)4/h12-13,17-19,21,23,25H,7-11,14-16H2,1-6H3

> <INCHI_KEY>
DWTPZWHXVUGASY-UHFFFAOYSA-N

> <FORMULA>
C30H42O6

> <MOLECULAR_WEIGHT>
498.66

> <EXACT_MASS>
498.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.01885556228675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0^{4,12}.0^{5,10}.0^{16,22}]tetracosane]-20',22'-diene-5,19'-dione

> <JCHEM_LOGP>
5.249616462666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.24636628198964

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
136.96920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0^{4,12}.0^{5,10}.0^{16,22}]tetracosane]-20',22'-diene-5,19'-dione

> <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      12.768   1.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.303   1.901   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.058   0.996   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.812   1.900   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.667   2.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.202   2.453   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.057   3.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.065   0.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.028  -0.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.402  -1.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.870  -1.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.347  -2.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.726  -2.361   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.262  -1.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.839  -0.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.593   0.650   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.068   2.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.608   2.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.908   3.189   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.372   2.714   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.693   1.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.549   0.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.025   1.641   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.608   4.102   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.269   3.341   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.104   4.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.505   3.402   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.688   4.388   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.881   1.908   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.947   0.684   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.192  -0.223   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.946  -0.856   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.492   0.394   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.287   3.365   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.827   3.366   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.731   4.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33   34                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   22                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   30                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    8   11   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   17   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   16   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    9    4                                                       
CONECT   34    4   35                                                       
CONECT   35   34    2   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₆

Average Mass

498.6600 Da

Monoisotopic Mass

498.29814 Da

IUPAC Name

4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0^{4,12}.0^{5,10}.0^{16,22}]tetracosane]-20',22'-diene-5,19'-dione

Traditional Name

4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0^{4,12}.0^{5,10}.0^{16,22}]tetracosane]-20',22'-diene-5,19'-dione

CAS Registry Number

Not Available

SMILES

CC1CC2(CC(C)C3C(CC4(C)CCCC5C6=CC(CCC34C)OC6=CC(=O)OC5(C)C)O2)OC1=O

InChI Identifier

InChI=1S/C30H42O6/c1-17-14-30(15-18(2)26(32)36-30)34-23-16-28(5)10-7-8-21-20-12-19(9-11-29(28,6)25(17)23)33-22(20)13-24(31)35-27(21,3)4/h12-13,17-19,21,23,25H,7-11,14-16H2,1-6H3

InChI Key

DWTPZWHXVUGASY-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

Species Name	Source	Reference
Larix kaempferi	LOTUS Database	35616633
Pseudolarix amabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Dihydrofuran
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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
logP	5.25	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	136.97 m³·mol⁻¹	ChemAxon
Polarizability	56.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

3021278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3793684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione (NP0221426)

MOL for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

3D MOL for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

3D SDF for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

3D-SDF for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

PDB for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

3D PDB for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

SMILES for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

INCHI for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

Structure for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)

3D Structure for NP0221426 (4,4',6',12',17',17'-hexamethyl-9',18',24'-trioxaspiro[oxolane-2,8'-pentacyclo[19.2.1.0⁴,¹².0⁵,¹⁰.0¹⁶,²²]tetracosane]-20',22'-diene-5,19'-dione)