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Showing NP-Card for 24-Ethyl-trans-22-dehydrocholesterol (NP0336503)

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Record Information
Version2.0
Created at2024-09-11 06:33:39 UTC
Updated at2024-09-11 06:33:40 UTC
NP-MRD IDNP0336503
Secondary Accession NumbersNone
Natural Product Identification
Common Name24-Ethyl-trans-22-dehydrocholesterol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)


  Mrv2104 05262309052D          

 30 33  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  4  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
Download

3D MOL for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)

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3D SDF for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)

  Mrv2104 05262309052D          

 30 33  0  0  0  0            999 V2000
    2.2849    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2849   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993    0.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7138    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.0221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5716    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9925    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8572    2.8471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1427    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717    3.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    3.2596    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7151    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0006    4.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4295    3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7151    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 29  1  1  0  0  0
  6 18  1  1  0  0  0
 17 19  1  1  0  0  0
 13 20  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  4  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23+,24?,25-,26?,27?,28+,29-/s2

> <INCHI_KEY>
HCXVJBMSMIARIN-JRWWDOQLNA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.71669871103678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.482555135333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243770292629

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.88269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)
Download
PDB for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)
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       4.265   1.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.931   0.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.931  -0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.265  -1.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.599  -0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.599   0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.932   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.932  -1.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.266  -0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.266   0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.266   3.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.932   3.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.933   3.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.267   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.267   1.465   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.600   1.465   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.600   3.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.586   2.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.474   4.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.933   5.315   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.600   6.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.267   6.085   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.601   5.315   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.934   6.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.268   5.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.934   7.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.602   6.084   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.268   3.775   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.598  -1.615   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.268   8.395   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   18                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   16    7                                                  
CONECT   11   12   17                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   10   15   17                                                  
CONECT   17   11   13   16   19                                             
CONECT   18    6                                                            
CONECT   19   17                                                            
CONECT   20   13   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24   30                                                       
CONECT   27   25                                                            
CONECT   28   25                                                            
CONECT   29    3                                                            
CONECT   30   26                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

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3D PDB for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)
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SMILES for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)
CCC(\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
Download
INCHI for NP0336503 (24-Ethyl-trans-22-dehydrocholesterol)
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23+,24?,25-,26?,27?,28+,29-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC29H48O
Average Mass412.7020 Da
Monoisotopic Mass412.37052 Da
IUPAC Name(1R,7S,9aR,11aR)-1-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name(1R,7S,9aR,11aR)-1-[(2R,3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
CCC(\C=C\[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C
InChI Identifier
InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21?,23+,24?,25-,26?,27?,28+,29-/s2
InChI KeyHCXVJBMSMIARIN-JRWWDOQLNA-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
logP7.48ChemAxon
pKa (Strongest Acidic)18.2ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity130.88 m³·mol⁻¹ChemAxon
Polarizability53.72 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available