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Showing NP-Card for (3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol (NP0335920)

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Record Information
Version2.0
Created at2024-09-11 03:52:06 UTC
Updated at2024-09-11 03:52:06 UTC
NP-MRD IDNP0335920
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol
Description(3Beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol 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. Based on a literature review very few articles have been published on (3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)


  Mrv2104 05262306242D          

 33 36  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  2  0  0  0  0
 26 13  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
Download

3D MOL for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)

Download
3D SDF for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)

  Mrv2104 05262306242D          

 33 36  0  0  0  0            999 V2000
   -0.2614    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  2  0  0  0  0
 26 13  1  0  0  0  0
 26 25  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  7  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 20  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 32 31  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,16,21-22,24,26-28,33H,11-15,17-20H2,1-9H3/b23-10-

> <INCHI_KEY>
RFLJAFOWXRXKGY-RMORIDSANA-N

> <FORMULA>
C32H54O

> <MOLECULAR_WEIGHT>
454.783

> <EXACT_MASS>
454.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
58.93336973590371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,6,6,9a,11a-pentamethyl-1-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
8.481918106999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553793233935345

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069708394766799

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
143.96089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(5Z)-5-isopropylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3bH,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)
Download
PDB for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)
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      -0.488   2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.348  -1.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.123  -0.133   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.037   2.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.402   0.078   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.983   1.505   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   21                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   29                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10    1   23                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13   14   26                                                       
CONECT   14   13   27                                                       
CONECT   15   19   24                                                       
CONECT   16   20   25                                                       
CONECT   17   18   28                                                       
CONECT   18   17   30                                                       
CONECT   19   15   32                                                       
CONECT   20   16   31                                                       
CONECT   21    2    3   23                                                  
CONECT   22    4   11   24                                                  
CONECT   23   10   12   21                                                  
CONECT   24   15   22   31                                                  
CONECT   25   16   26   30                                                  
CONECT   26   13   25   32                                                  
CONECT   27   14   29   30                                                  
CONECT   28   17   29   33                                                  
CONECT   29    5    6   27   28                                             
CONECT   30    7   18   25   27                                             
CONECT   31    8   20   24   32                                             
CONECT   32    9   19   26   31                                             
CONECT   33   28                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

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3D PDB for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)
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SMILES for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)
C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(C)C
Download
INCHI for NP0335920 ((3beta,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-ol)
InChI=1/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,16,21-22,24,26-28,33H,11-15,17-20H2,1-9H3/b23-10-
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View in JSmol
Synonyms
ValueSource
(3b,24(241)Z)-24-Ethylidenelanost-9(11)-en-3-olGenerator
(3Β,24(241)Z)-24-ethylidenelanost-9(11)-en-3-olGenerator
Chemical FormulaC32H54O
Average Mass454.7830 Da
Monoisotopic Mass454.41747 Da
IUPAC Name3a,6,6,9a,11a-pentamethyl-1-[(5Z)-5-(propan-2-yl)hept-5-en-2-yl]-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name1-[(5Z)-5-isopropylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3bH,4H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
C\C=C(\CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C)C(C)C
InChI Identifier
InChI=1/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,16,21-22,24,26-28,33H,11-15,17-20H2,1-9H3/b23-10-
InChI KeyRFLJAFOWXRXKGY-RMORIDSANA-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
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP8.48ChemAxon
pKa (Strongest Acidic)19.55ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity143.96 m³·mol⁻¹ChemAxon
Polarizability58.93 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