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Showing NP-Card for 5alpha-Stigmastan-3,6-dione (NP0336509)

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Record Information
Version2.0
Created at2024-09-11 06:36:03 UTC
Updated at2024-09-20 11:11:43 UTC
NP-MRD IDNP0336509
Secondary Accession NumbersNone
Natural Product Identification
Common Name5alpha-Stigmastan-3,6-dione
Description Based on a literature review very few articles have been published on 5alpha-Stigmastan-3,6-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336509 (5alpha-Stigmastan-3,6-dione)


  Mrv2104 05262309082D          

 32 35  0  0  0  0            999 V2000
   -2.3388   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6244   -1.5989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9099   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0914    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -3.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -3.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
  5 31  1  6  0  0  0
  8 32  2  0  0  0  0
M  END
Download

3D MOL for NP0336509 (5alpha-Stigmastan-3,6-dione)

Download
3D SDF for NP0336509 (5alpha-Stigmastan-3,6-dione)

  Mrv2104 05262309082D          

 32 35  0  0  0  0            999 V2000
   -2.3388   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.4239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6244   -1.5989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9099   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.3614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -2.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6624    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.2886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0914    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    2.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -3.2489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -3.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
 29 30  1  0  0  0  0
  5 31  1  6  0  0  0
  8 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/s2

> <INCHI_KEY>
HMMVBUVVQLUGQA-RVTFTLLQNA-N

> <FORMULA>
C29H48O2

> <MOLECULAR_WEIGHT>
428.701

> <EXACT_MASS>
428.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
53.763256153954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7-dione

> <JCHEM_LOGP>
7.534306531666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.497088545537927

> <JCHEM_PKA_STRONGEST_BASIC>
-7.095221451736972

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
128.55529999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-5,7-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336509 (5alpha-Stigmastan-3,6-dione)
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PDB for NP0336509 (5alpha-Stigmastan-3,6-dione)
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      -4.366  -2.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.699  -2.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.699  -4.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.366  -5.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.032  -4.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.032  -2.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.698  -2.215   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.698  -5.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.365  -4.525   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.365  -2.985   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.365   0.095   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.698  -0.675   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.303   0.095   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.969  -0.675   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.969  -2.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.636  -2.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.636  -0.675   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.033  -5.295   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.032  -1.445   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.969   0.865   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.636   2.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.303   1.635   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.970   1.635   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.304   2.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.637   1.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.971   2.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.637   0.095   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.969   2.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.304   3.945   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.637   4.715   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      -3.032  -6.065   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      -1.698  -6.835   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    1    5    7   19                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    7    9   15                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   22   17                                                  
CONECT   14   11   13   15   20                                             
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    3                                                            
CONECT   19    6                                                            
CONECT   20   14                                                            
CONECT   21   22   23                                                       
CONECT   22   13   21   28                                                  
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0336509 (5alpha-Stigmastan-3,6-dione)
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SMILES for NP0336509 (5alpha-Stigmastan-3,6-dione)
[H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C
Download
INCHI for NP0336509 (5alpha-Stigmastan-3,6-dione)
InChI=1/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/s2
Download
View in JSmol
Synonyms
ValueSource
5a-Stigmastan-3,6-dioneGenerator
5Α-stigmastan-3,6-dioneGenerator
Chemical FormulaC29H48O2
Average Mass428.7010 Da
Monoisotopic Mass428.36543 Da
IUPAC Name(5aS,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-5,7-dione
Traditional Name(5aS,9aR,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-dodecahydro-1H-cyclopenta[a]phenanthrene-5,7-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C
InChI Identifier
InChI=1/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/s2
InChI KeyHMMVBUVVQLUGQA-RVTFTLLQNA-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 stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassStigmastanes and derivatives  
Direct ParentStigmastanes and derivatives  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Stigmastane-skeleton
    • 

  • Ecdysteroid
    • 

  • 6-oxosteroid
    • 

  • 3-oxo-5-alpha-steroid
    • 

  • Oxosteroid
    • 

  • 3-oxosteroid
    • 

  • 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
logP7.53ChemAxon
pKa (Strongest Acidic)19.5ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity128.56 m³·mol⁻¹ChemAxon
Polarizability53.76 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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