NP-MRD: Showing NP-Card for (1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane (NP0239376)

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Record Information

Version

2.0

Created at

2022-09-06 22:57:47 UTC

Updated at

2022-09-06 22:57:47 UTC

NP-MRD ID

NP0239376

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane

Description

Adian-5-ene ozonide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane is found in Aleuritopteris farinosa and Oleandra wallichii. Based on a literature review very few articles have been published on Adian-5-ene ozonide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200572D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072200572D          

 33 38  0  0  1  0            999 V2000
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    2.5840    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    1.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510    0.8678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2949    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    1.6455    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  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  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  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
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  1  0  0  0
 24 33  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239376

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC4OO[C@@]5(O4)[C@@H](CCCC5(C)C)[C@]3(C)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19(2)20-11-12-21-26(20,5)14-16-29(8)23-18-24-31-30(33-32-24)22(10-9-13-25(30,3)4)27(23,6)15-17-28(21,29)7/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24?,26-,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
XZFPIRANKNFFCD-KRRPYQPGSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.50820832854678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7R,10S,11R,14R,15R,18R,19S)-2,2,7,10,15,18-hexamethyl-14-(propan-2-yl)-22,23,24-trioxahexacyclo[19.2.1.0^{1,6}.0^{7,19}.0^{10,18}.0^{11,15}]tetracosane

> <JCHEM_LOGP>
8.668859435333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45188669988682

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
131.56099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7R,10S,11R,14R,15R,18R,19S)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0^{1,6}.0^{7,19}.0^{10,18}.0^{11,15}]tetracosane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      11.122   1.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.707   2.085   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.525   3.614   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.473   1.163   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.493  -0.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.035  -0.872   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.113   0.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.580   0.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.224  -0.896   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.691  -0.755   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.157  -0.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.513   0.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.708  -0.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.088   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.598  -0.791   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.111  -1.132   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.139   0.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.630   1.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.159   1.656   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.790   3.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.133   1.982   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.046   3.347   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.156   4.691   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.423   4.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.916   3.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.401   2.042   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.935   1.901   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.290   3.300   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.824   3.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.357   3.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.002   1.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.017   2.778   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.195   3.072   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
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   14   22   33                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   12   27                                                  
CONECT   27   26    8   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    4    7   32                                             
CONECT   32   31                                                            
CONECT   33   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC4OO[C@@]5(O4)[C@@H](CCCC5(C)C)[C@]3(C)CC[C@@]21C

InChI Identifier

InChI=1S/C30H50O3/c1-19(2)20-11-12-21-26(20,5)14-16-29(8)23-18-24-31-30(33-32-24)22(10-9-13-25(30,3)4)27(23,6)15-17-28(21,29)7/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24?,26-,27+,28+,29-,30+/m1/s1

InChI Key

XZFPIRANKNFFCD-KRRPYQPGSA-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
Aleuritopteris farinosa	LOTUS Database	35616633
Oleandra wallichii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
1,2,4-trioxolane
Dialkyl peroxide
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen 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

14544123

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane (NP0239376)

MOL for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

3D MOL for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

3D SDF for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

3D-SDF for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

PDB for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

3D PDB for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

SMILES for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

INCHI for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

Structure for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)

3D Structure for NP0239376 ((1s,6s,7r,10s,11r,14r,15r,18r,19s)-14-isopropyl-2,2,7,10,15,18-hexamethyl-22,23,24-trioxahexacyclo[19.2.1.0¹,⁶.0⁷,¹⁹.0¹⁰,¹⁸.0¹¹,¹⁵]tetracosane)