NP-MRD: Showing NP-Card for (2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate (NP0331053)

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Record Information

Version

1.0

Created at

2022-09-12 17:00:54 UTC

Updated at

2022-09-12 17:00:54 UTC

NP-MRD ID

NP0331053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate

Description

(2,2,6A,8a,9,14a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicen-12b-yl)methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicen-12b-yl)methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507512D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004161507512D          

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   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.7954    0.0000 C   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  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  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(=O)CCC2C1(C)CCC1C2(COC(C)=O)CCC2(C)C3=C(CCC(C)(C)C3)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O3/c1-20-24(33)8-9-25-28(20,5)14-12-26-30(7)15-11-22-10-13-27(3,4)18-23(22)29(30,6)16-17-31(25,26)19-34-21(2)32/h20,25-26H,8-19H2,1-7H3

> <INCHI_KEY>
NMSQAEXTDHSWRT-UHFFFAOYSA-N

> <FORMULA>
C31H48O3

> <MOLECULAR_WEIGHT>
468.722

> <EXACT_MASS>
468.360345406

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.443014007471845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicen-12b-yl)methyl acetate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.527350667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.855516733167085

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
137.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -8.208  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.748  -3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.074  -1.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.789  -1.990   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.358  -2.516   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.588  -1.183   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.358   0.151   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.898   0.151   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.588   1.485   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15   25                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17                                                       
CONECT   25   18   13   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    7   12   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
(2,2,6a,8a,9,14a-Hexamethyl-10-oxo-1,2,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicen-12b-yl)methyl acetic acid	Generator

Chemical Formula

C₃₁H₄₈O₃

Average Mass

468.7220 Da

Monoisotopic Mass

468.36035 Da

IUPAC Name

(2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicen-12b-yl)methyl acetate

Traditional Name

(2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(=O)CCC2C1(C)CCC1C2(COC(C)=O)CCC2(C)C3=C(CCC(C)(C)C3)CCC12C

InChI Identifier

InChI=1S/C31H48O3/c1-20-24(33)8-9-25-28(20,5)14-12-26-30(7)15-11-22-10-13-27(3,4)18-23(22)29(30,6)16-17-31(25,26)19-34-21(2)32/h20,25-26H,8-19H2,1-7H3

InChI Key

NMSQAEXTDHSWRT-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.83	ALOGPS
logP	6.53	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	137.24 m³·mol⁻¹	ChemAxon
Polarizability	56.44 Å³	ChemAxon
Number of Rings	5	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

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 (2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate (NP0331053)

MOL for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

3D MOL for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

3D SDF for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

3D-SDF for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

PDB for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

3D PDB for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

SMILES for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

INCHI for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

Structure for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)

3D Structure for NP0331053 ((2,2,6a,8a,9,14a-hexamethyl-10-oxo-1,3,4,5,6,6b,7,8,9,11,12,12a,13,14-tetradecahydropicen-12b-yl)methyl acetate)