NP-MRD: Showing NP-Card for 5alpha-Cholest-7-en-3-one (NP0337310)

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Record Information

Version

2.0

Created at

2024-09-11 10:16:32 UTC

Updated at

2024-09-11 10:16:32 UTC

NP-MRD ID

NP0337310

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5alpha-Cholest-7-en-3-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262312482D          

 28 31  0  0  0  0            999 V2000
   13.4685    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -5.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  2  0  0  0  0
M  END


  Mrv2104 05262312482D          

 28 31  0  0  0  0            999 V2000
   13.4685    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -5.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337310

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3

> <INCHI_KEY>
FLRPNSKUGCVRRB-UHFFFAOYNA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.648

> <EXACT_MASS>
384.339216037

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81918499815444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
7.320389832333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872514

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
119.58839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      25.141   0.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.595   1.506   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -2.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.806  -6.021   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.941  -3.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.677  -1.434   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.180  -1.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.219  -2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.185  -9.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.509  -9.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.177  -5.947   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.286  -7.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.157  -7.592   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.131  -5.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.482  -6.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.456  -4.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.517  -9.886   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.639   0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.716  -3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.842  -9.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.175  -9.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.491  -7.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.257  -4.712   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.816  -6.744   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.149  -6.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.824  -7.561   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.798  -5.204   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.850  -9.917   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   18                                                       
CONECT    8    6   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   15   21                                                       
CONECT   14   16   25                                                       
CONECT   15   13   26                                                       
CONECT   16   14   27                                                       
CONECT   17   20   21                                                       
CONECT   18    1    2    7                                                  
CONECT   19    3    8   23                                                  
CONECT   20    9   17   26                                                  
CONECT   21   13   17   28                                                  
CONECT   22   10   24   25                                                  
CONECT   23   11   19   27                                                  
CONECT   24   12   22   27                                                  
CONECT   25   14   22   26                                                  
CONECT   26    4   15   20   25                                             
CONECT   27    5   16   23   24                                             
CONECT   28   21                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₄O

Average Mass

384.6480 Da

Monoisotopic Mass

384.33922 Da

IUPAC Name

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-1H,2H,3H,3aH,5H,5aH,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3

InChI Key

FLRPNSKUGCVRRB-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	7.32	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	119.59 m³·mol⁻¹	ChemAxon
Polarizability	48.82 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	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 5alpha-Cholest-7-en-3-one (NP0337310)

MOL for NP0337310 (5alpha-Cholest-7-en-3-one)

3D MOL for NP0337310 (5alpha-Cholest-7-en-3-one)

3D SDF for NP0337310 (5alpha-Cholest-7-en-3-one)

3D-SDF for NP0337310 (5alpha-Cholest-7-en-3-one)

PDB for NP0337310 (5alpha-Cholest-7-en-3-one)

3D PDB for NP0337310 (5alpha-Cholest-7-en-3-one)

SMILES for NP0337310 (5alpha-Cholest-7-en-3-one)

INCHI for NP0337310 (5alpha-Cholest-7-en-3-one)

Structure for NP0337310 (5alpha-Cholest-7-en-3-one)

3D Structure for NP0337310 (5alpha-Cholest-7-en-3-one)