NP-MRD: Showing NP-Card for (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol (NP0335525)

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Record Information

Version

2.0

Created at

2024-09-11 02:00:31 UTC

Updated at

2024-09-11 02:00:32 UTC

NP-MRD ID

NP0335525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304322D          

 32 35  0  0  0  0            999 V2000
    6.2078   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224   -6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9231   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4924   -4.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078   -3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0508   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662   -5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -4.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6639   -4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  2  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  8  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
M  END


  Mrv2104 05262304322D          

 32 35  0  0  0  0            999 V2000
    6.2078   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2224   -6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9231   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9986   -5.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6828   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8685   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848   -4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385   -3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4924   -4.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078   -3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1979   -4.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539   -3.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5078   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0508   -5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9203   -3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2662   -5.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3101   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6970   -4.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6639   -4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123   -4.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4485   -5.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  2  0  0  0  0
 20  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22  5  1  0  0  0  0
 23  9  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 27 13  1  0  0  0  0
 27 26  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31  8  1  0  0  0  0
 31 18  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3

> <INCHI_KEY>
UULZCTIPCNJXAT-UHFFFAOYNA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.756

> <EXACT_MASS>
440.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.96981075659464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(5-ethyl-6-methylhept-6-en-2-yl)-3a,6,9a,11a-tetramethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
8.118193102666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957246070234053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900568879624

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
138.22369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-ethyl-6-methylhept-6-en-2-yl)-3a,6,9a,11a-tetramethyl-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-ol

> <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      11.588  -2.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.898  -6.545   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.588  -5.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.518  -3.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.548 -11.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.123  -6.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.574  -5.241   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.531  -9.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.128  -2.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.208  -5.211   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.438  -3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.619 -10.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.155 -10.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.892  -7.952   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.659  -6.151   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.052  -7.579   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.588  -7.103   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.036  -8.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.194  -5.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.128  -5.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.748  -5.211   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.228 -10.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.898  -3.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.518  -6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.764  -9.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.979  -7.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.834  -8.688   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.373  -9.085   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.443  -8.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.049  -6.706   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.370  -8.212   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.837  -9.561   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9    1   23                                                       
CONECT   10   11   21                                                       
CONECT   11   10   23                                                       
CONECT   12   13   25                                                       
CONECT   13   12   27                                                       
CONECT   14   18   24                                                       
CONECT   15   19   26                                                       
CONECT   16   17   28                                                       
CONECT   17   16   29                                                       
CONECT   18   14   31                                                       
CONECT   19   15   30                                                       
CONECT   20    2    3   23                                                  
CONECT   21    4   10   24                                                  
CONECT   22    5   25   28                                                  
CONECT   23    9   11   20                                                  
CONECT   24   14   21   30                                                  
CONECT   25   12   22   29                                                  
CONECT   26   15   27   29                                                  
CONECT   27   13   26   31                                                  
CONECT   28   16   22   32                                                  
CONECT   29    6   17   25   26                                             
CONECT   30    7   19   24   31                                             
CONECT   31    8   18   27   30                                             
CONECT   32   28                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O

Average Mass

440.7560 Da

Monoisotopic Mass

440.40182 Da

IUPAC Name

1-(5-ethyl-6-methylhept-6-en-2-yl)-3a,6,9a,11a-tetramethyl-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

Traditional Name

1-(5-ethyl-6-methylhept-6-en-2-yl)-3a,6,9a,11a-tetramethyl-1H,2H,3H,4H,5H,5aH,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthren-7-ol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3)C(C)=C

InChI Identifier

InChI=1/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3

InChI Key

UULZCTIPCNJXAT-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	8.12	ChemAxon
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.22 m³·mol⁻¹	ChemAxon
Polarizability	56.97 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

Not Available

References

General References

Not Available

Showing NP-Card for (3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol (NP0335525)

MOL for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D MOL for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D SDF for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D-SDF for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

PDB for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D PDB for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

SMILES for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

INCHI for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

Structure for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)

3D Structure for NP0335525 ((3beta,4alpha,5alpha,24S)-4,14-Dimethylstigmasta-8,25-dien-3-ol)