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Showing NP-Card for pregn-5-ene-3,20-dione-17-ol (NP0339940)

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Record Information
Version2.0
Created at2024-09-12 00:21:22 UTC
Updated at2024-09-12 00:21:22 UTC
NP-MRD IDNP0339940
Secondary Accession NumbersNone
Natural Product Identification
Common Namepregn-5-ene-3,20-dione-17-ol
Description Based on a literature review very few articles have been published on pregn-5-ene-3,20-dione-17-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339940 (pregn-5-ene-3,20-dione-17-ol)


  Mrv2104 05272302532D          

 24 27  0  0  0  0            999 V2000
   -1.4498   -4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
  8 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
Download

3D MOL for NP0339940 (pregn-5-ene-3,20-dione-17-ol)

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3D SDF for NP0339940 (pregn-5-ene-3,20-dione-17-ol)

  Mrv2104 05272302532D          

 24 27  0  0  0  0            999 V2000
   -1.4498   -4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -2.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
  8 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3

> <INCHI_KEY>
RCFJDVCRANOZEL-UHFFFAOYNA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.871656998379294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-acetyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
3.0414341313333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.167863706269443

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699502909466927

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8049717924506994

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
94.12859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-acetyl-1-hydroxy-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339940 (pregn-5-ene-3,20-dione-17-ol)
Download
PDB for NP0339940 (pregn-5-ene-3,20-dione-17-ol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -2.706  -8.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.183  -7.228   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.176  -6.051   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.667  -6.957   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.556  -8.493   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.095  -5.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.179  -4.614   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.395  -5.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.872  -7.007   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.200  -8.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.865  -8.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.381  -7.913   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.904  -6.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.420  -6.194   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.897  -7.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.943  -4.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.950  -3.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.434  -3.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.911  -5.288   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.459  -4.474   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.452  -5.652   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.968  -5.381   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.929  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.413  -7.371   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11    4                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16   24                                             
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13    8                                                  
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0339940 (pregn-5-ene-3,20-dione-17-ol)
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SMILES for NP0339940 (pregn-5-ene-3,20-dione-17-ol)
CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
Download
INCHI for NP0339940 (pregn-5-ene-3,20-dione-17-ol)
InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H30O3
Average Mass330.4680 Da
Monoisotopic Mass330.21949 Da
IUPAC Name1-acetyl-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Traditional Name1-acetyl-1-hydroxy-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,6H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one
CAS Registry NumberNot Available
SMILES
CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,16-18,24H,5-12H2,1-3H3
InChI KeyRCFJDVCRANOZEL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.04ChemAxon
pKa (Strongest Acidic)12.7ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity94.13 m³·mol⁻¹ChemAxon
Polarizability37.87 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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