NP-MRD: Showing NP-Card for 1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione (NP0143511)

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Record Information

Version

2.0

Created at

2022-09-01 22:16:56 UTC

Updated at

2022-09-01 22:16:56 UTC

NP-MRD ID

NP0143511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione

Description

1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione is found in Bauhinia purpurea. 14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-5,9-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101702572D          

 31 34  0  0  0  0            999 V2000
    0.2196    7.6779    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


  Mrv1652310101702572D          

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M  END
> <DATABASE_ID>
NP0143511

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(=O)CC1=CC3=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3

> <INCHI_KEY>
REJPMTZFOIEIOY-UHFFFAOYSA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.08466880880019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-dione

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
7.4884721966666685

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.641932864485714

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3965587064932015

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
129.38199999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       0.410  14.332   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.720  10.331   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.410  11.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.340  12.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.945  10.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.396  11.635   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.950  14.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.030  11.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.260  12.998   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.714   8.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.858   7.894   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.874   9.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.481  10.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.410   9.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.016  11.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.050   6.760   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.441   6.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.950  11.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.570  11.665   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.720  12.998   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.586   7.236   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.195   7.791   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.340  10.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.192   8.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.801   9.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.977   6.681   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.656   8.188   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.265   8.742   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.872  10.170   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.659   7.315   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.832   5.651   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   18                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   23                                                       
CONECT   11   10   24                                                       
CONECT   12   14   22                                                       
CONECT   13   15   25                                                       
CONECT   14   12   28                                                       
CONECT   15   13   29                                                       
CONECT   16   21   22                                                       
CONECT   17   21   26                                                       
CONECT   18    2    3   20                                                  
CONECT   19    4    8   23                                                  
CONECT   20    7    9   18                                                  
CONECT   21   16   17   28                                                  
CONECT   22   12   16   30                                                  
CONECT   23   10   19   29                                                  
CONECT   24   11   27   29                                                  
CONECT   25   13   27   28                                                  
CONECT   26   17   27   31                                                  
CONECT   27   24   25   26                                                  
CONECT   28    5   14   21   25                                             
CONECT   29    6   15   23   24                                             
CONECT   30   22                                                            
CONECT   31   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-dione

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-dione

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2C3C(CCC12C)C1(C)CCC(=O)CC1=CC3=O)C(C)C

InChI Identifier

InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3

InChI Key

REJPMTZFOIEIOY-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
Bauhinia purpurea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	5.95	ALOGPS
logP	7.49	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.38 m³·mol⁻¹	ChemAxon
Polarizability	53.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0174610

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

85243400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione (NP0143511)

MOL for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

3D MOL for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

3D SDF for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

3D-SDF for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

PDB for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

3D PDB for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

SMILES for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

INCHI for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

Structure for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)

3D Structure for NP0143511 (1-(5-ethyl-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,6h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-4,7-dione)