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

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Record Information
Version2.0
Created at2024-09-11 10:16:32 UTC
Updated at2024-09-11 10:16:32 UTC
NP-MRD IDNP0337310
Secondary Accession NumbersNone
Natural Product Identification
Common Name5alpha-Cholest-7-en-3-one
Description5Alpha-Cholest-7-en-3-one belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 5alpha-Cholest-7-en-3-one.
Structure
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MOLSDFPDBSMILESInChI

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


  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
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 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
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 26  4  1  0  0  0  0
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 26 20  1  0  0  0  0
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 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
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3D MOL for NP0337310 (5alpha-Cholest-7-en-3-one)

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

  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

$$$$

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

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3D PDB for NP0337310 (5alpha-Cholest-7-en-3-one)
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SMILES for NP0337310 (5alpha-Cholest-7-en-3-one)
CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C
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INCHI for NP0337310 (5alpha-Cholest-7-en-3-one)
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
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View in JSmol
Synonyms
ValueSource
5a-Cholest-7-en-3-oneGenerator
5Α-cholest-7-en-3-oneGenerator
Chemical FormulaC27H44O
Average Mass384.6480 Da
Monoisotopic Mass384.33922 Da
IUPAC Name9a,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 Name9a,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 NumberNot 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 KeyFLRPNSKUGCVRRB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCholestane steroids  
Direct ParentCholesterols and derivatives  
Alternative Parents
Substituents
  • Cholesterol-skeleton
    • 

  • Oxosteroid
    • 

  • 3-oxosteroid
    • 

  • 3-oxo-delta-7-steroid
    • 

  • Delta-7-steroid
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.32ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity119.59 m³·mol⁻¹ChemAxon
Polarizability48.82 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available