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Showing NP-Card for 5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl (NP0250058)

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Record Information
Version2.0
Created at2022-09-07 12:47:28 UTC
Updated at2022-09-07 12:47:28 UTC
NP-MRD IDNP0250058
Secondary Accession NumbersNone
Natural Product Identification
Common Name5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)


  Mrv1652309072214472D          

 18 18  0  0  0  0            999 V2000
    1.8037    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.0735    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  RAD  1   4   2
M  END
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3D MOL for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)

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3D SDF for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)

  Mrv1652309072214472D          

 18 18  0  0  0  0            999 V2000
    1.8037    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829   -2.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794   -0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.0735    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  RAD  1   4   2
M  END
> <DATABASE_ID>
NP0250058

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[CH]CCC(C)(O)C(O)CCC(C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H29O3/c1-13(2)7-5-8-15(4,18)12(16)6-9-14(3,17)11-10-13/h7,12,16-18H,5-6,8-11H2,1-4H3

> <INCHI_KEY>
CWDONVCDOLRJGJ-UHFFFAOYSA-N

> <FORMULA>
C15H29O3

> <MOLECULAR_WEIGHT>
257.394

> <EXACT_MASS>
257.211669794

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
30.203586153867157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl

> <JCHEM_LOGP>
1.4325999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.816502160683243

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.71037165915589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7747450529190223

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
72.4045

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)
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PDB for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       3.367   3.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.879   1.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.148   2.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.278   2.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.323   1.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.569  -0.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.868  -1.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.305  -1.364   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.681  -3.224   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.736  -2.961   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.075  -4.463   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.266  -2.503   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.927  -1.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.457  -0.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.261  -2.070   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.082  -0.616   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.118   0.959   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.250   2.004   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)
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SMILES for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)
CC1(C)[CH]CCC(C)(O)C(O)CCC(C)(O)CC1
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INCHI for NP0250058 (5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl)
InChI=1S/C15H29O3/c1-13(2)7-5-8-15(4,18)12(16)6-9-14(3,17)11-10-13/h7,12,16-18H,5-6,8-11H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H29O3
Average Mass257.3940 Da
Monoisotopic Mass257.21167 Da
IUPAC Name5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl
Traditional Name5,8,9-trihydroxy-2,2,5,9-tetramethylcycloundecyl
CAS Registry NumberNot Available
SMILES
CC1(C)[CH]CCC(C)(O)C(O)CCC(C)(O)CC1
InChI Identifier
InChI=1S/C15H29O3/c1-13(2)7-5-8-15(4,18)12(16)6-9-14(3,17)11-10-13/h7,12,16-18H,5-6,8-11H2,1-4H3
InChI KeyCWDONVCDOLRJGJ-UHFFFAOYSA-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
logP1.43ChemAxon
pKa (Strongest Acidic)13.71ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity72.4 m³·mol⁻¹ChemAxon
Polarizability30.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]