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Showing NP-Card for (3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol (NP0335399)

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Record Information
Version2.0
Created at2024-09-11 01:25:41 UTC
Updated at2024-09-11 01:25:41 UTC
NP-MRD IDNP0335399
Secondary Accession NumbersNone
Natural Product Identification
Common Name(3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol
Description(3Beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review very few articles have been published on (3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)


  Mrv2104 05262303572D          

 30 34  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
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 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
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 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
Download

3D MOL for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)

Download
3D SDF for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)

  Mrv2104 05262303572D          

 30 34  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 17  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 26  5  1  0  0  0  0
 26 15  1  0  0  0  0
 26 24  1  0  0  0  0
 27  6  1  0  0  0  0
 27 13  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 14  1  0  0  0  0
 28 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3

> <INCHI_KEY>
NEYDVBKPEQZSBX-UHFFFAOYNA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.91080052036922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_LOGP>
7.149641469666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29637187629797

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569669413072665

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
126.63959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)
Download
PDB for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-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      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.125   4.698   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.032   2.538   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11   14   23                                                       
CONECT   12   13   24                                                       
CONECT   13   12   27                                                       
CONECT   14   11   28                                                       
CONECT   15   16   26                                                       
CONECT   16   15   29                                                       
CONECT   17   22   23                                                       
CONECT   18   28   29                                                       
CONECT   19    1    2   20                                                  
CONECT   20    3    7   19                                                  
CONECT   21    4    8   24                                                  
CONECT   22    9   17   28                                                  
CONECT   23   11   17   30                                                  
CONECT   24   12   21   26                                                  
CONECT   25   10   27   29                                                  
CONECT   26    5   15   24   27                                             
CONECT   27    6   13   25   26                                             
CONECT   28   14   18   22   29                                             
CONECT   29   16   18   25   28                                             
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

Download
3D PDB for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)
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SMILES for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)
CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C
Download
INCHI for NP0335399 ((3beta,5alpha)-14-Methyl-9,19-cycloergost-25-en-3-ol)
InChI=1/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3
Download
View in JSmol
Synonyms
ValueSource
(3b,5a)-14-Methyl-9,19-cycloergost-25-en-3-olGenerator
(3Β,5α)-14-methyl-9,19-cycloergost-25-en-3-olGenerator
Chemical FormulaC29H48O
Average Mass412.7020 Da
Monoisotopic Mass412.37052 Da
IUPAC Name15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
Traditional Name15-(5,6-dimethylhept-6-en-2-yl)-12,16-dimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
CAS Registry NumberNot Available
SMILES
CC(CCC(C)C(C)=C)C1CCC2(C)C3CCC4CC(O)CCC44CC34CCC12C
InChI Identifier
InChI=1/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3
InChI KeyNEYDVBKPEQZSBX-UHFFFAOYNA-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 ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a  derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassErgostane steroids  
Direct ParentErgosterols and derivatives  
Alternative Parents
Substituents
  • Ergosterol-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
logP7.15ChemAxon
pKa (Strongest Acidic)18.3ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity126.64 m³·mol⁻¹ChemAxon
Polarizability52.91 ųChemAxon
Number of Rings5ChemAxon
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