Np mrd loader

Showing NP-Card for 5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol (NP0335048)

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Record Information
Version2.0
Created at2024-09-10 23:40:07 UTC
Updated at2024-09-10 23:40:07 UTC
NP-MRD IDNP0335048
Secondary Accession NumbersNone
Natural Product Identification
Common Name5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol
Description Based on a literature review very few articles have been published on 5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)


  Mrv2104 05262302122D          

 42 44  0  0  0  0            999 V2000
   -7.8597   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5780   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2734   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 38  1  0  0  0  0
 25 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
Download

3D MOL for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)

Download
3D SDF for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)

  Mrv2104 05262302122D          

 42 44  0  0  0  0            999 V2000
   -7.8597   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8597   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1456    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0018   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5592    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7159   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5780   -1.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5780    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8597    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1484    1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2734   -0.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5183    0.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 38  1  0  0  0  0
 25 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+

> <INCHI_KEY>
LLQCIZOXARRMDO-YVLVXPTKNA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.26461845532184

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_LOGP>
9.263565111333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0895061233038221

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
192.0130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)
Download
PDB for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-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     -14.671  -0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.671  -1.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.338  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.338   0.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.670   0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.337  -0.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.001   0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.332   0.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999  -0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666   0.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.330  -0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.002   0.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.338  -0.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.671   0.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.004  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.340   0.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.673  -0.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.009   0.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.342  -0.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.675   0.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.011  -0.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.344   0.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.111   1.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.566   1.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.670  -2.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -16.012  -2.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.001   1.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.666   1.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.004  -1.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.342  -1.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671  -0.377   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.012   0.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.012   1.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671   2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.344   1.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.011   2.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.899  -1.741   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.444  -1.741   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.167   1.278   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   26   27                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   34   38   42                                             
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    4                                                            
CONECT   29    2                                                            
CONECT   30    9                                                            
CONECT   31   13                                                            
CONECT   32   18                                                            
CONECT   33   22                                                            
CONECT   34   25   35   40   41                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   25   37   39   42                                             
CONECT   39   38                                                            
CONECT   40   34                                                            
CONECT   41   34                                                            
CONECT   42   25   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

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3D PDB for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)
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SMILES for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C
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INCHI for NP0335048 (5',6'-Epoxy-5',6'-dihydro-beta,beta-caroten-3-ol)
InChI=1/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+
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Synonyms
ValueSource
5',6'-Epoxy-5',6'-dihydro-b,b-caroten-3-olGenerator
5',6'-Epoxy-5',6'-dihydro-β,β-caroten-3-olGenerator
Chemical FormulaC40H56O2
Average Mass568.8860 Da
Monoisotopic Mass568.42803 Da
IUPAC Name3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
Traditional Name3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-{2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C12OC1(C)CCCC2(C)C
InChI Identifier
InChI=1/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+
InChI KeyLLQCIZOXARRMDO-YVLVXPTKNA-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
logP9.26ChemAxon
pKa (Strongest Acidic)18.91ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.76 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity192.01 m³·mol⁻¹ChemAxon
Polarizability73.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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