NP-MRD: Showing NP-Card for (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one (NP0336436)

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Record Information

Version

2.0

Created at

2024-09-11 06:15:19 UTC

Updated at

2024-09-11 06:15:19 UTC

NP-MRD ID

NP0336436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one

Description

Based on a literature review very few articles have been published on (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308472D          

 45 46  0  0  0  0            999 V2000
   -8.5759   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2904   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -1.2916    0.0000 C   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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
M  END


  Mrv2104 05262308472D          

 45 46  0  0  0  0            999 V2000
   -8.5759   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628   -1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8628    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5759    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2904   -1.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3539   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4364    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2652    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9797    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7383    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    1.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0578   -0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904    0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4280   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2525   -1.2916    0.0000 C   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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  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  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C=C=C1C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-

> <INCHI_KEY>
WFHXPAQOVQBWGU-UVMKZGRBNA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.10819978333599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_LOGP>
6.722409574333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.010818015806379

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877503827722846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7081493216005583

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
197.24830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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     -16.008  -0.102   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.008  -1.642   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.677  -2.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.348  -1.642   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.348  -0.102   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.677   0.664   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.008   1.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.348   1.434   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -17.342  -2.411   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -12.579  -2.975   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -11.861  -1.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.015   0.664   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.681   1.434   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.295   1.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.962   0.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.295   2.975   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.628   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.294   0.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.960   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.626   0.664   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.960   2.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.293   1.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.041   0.664   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.375   1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.709   0.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.042   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.709  -0.872   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.376   0.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.710   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.044   0.664   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.378   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.044  -0.872   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.711   0.664   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.378   2.975   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.045   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.379   0.664   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.045   2.975   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.538  -0.872   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.041  -1.187   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.810   0.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.779   1.288   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.461   2.203   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.342   0.305   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.999  -0.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.538  -2.411   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6   12                                                  
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    4                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   17                                                       
CONECT   16   14                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31   35                                                       
CONECT   34   31                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   38   41   42                                             
CONECT   37   35                                                            
CONECT   38   36   39   44   45                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   36   40                                                       
CONECT   42   36                                                            
CONECT   43   40                                                            
CONECT   44   38                                                            
CONECT   45   38                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
(3S,3's,5R,5'r,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-b,kappa-caroten-6'-one	Generator
(3S,3's,5R,5'r,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-β,kappa-caroten-6'-one	Generator

Chemical Formula

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

(2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Traditional Name

(2Z,4E,6E,8E,10E,12E,14E,16E)-19-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-hydroxy-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)C=C=C1C(C)(C)CC(O)CC1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C(/O)=C/C(=O)C1(C)CC(O)CC1(C)C

InChI Identifier

InChI=1/C40H56O5/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)27-40(35,10)45)15-11-12-16-29(2)19-14-20-31(4)34(43)23-36(44)39(9)26-33(42)25-38(39,7)8/h11-21,23,32-33,41-43,45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,34-23-

InChI Key

WFHXPAQOVQBWGU-UVMKZGRBNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.72	ChemAxon
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	197.25 m³·mol⁻¹	ChemAxon
Polarizability	75.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one (NP0336436)

MOL for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

3D MOL for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

3D SDF for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

3D-SDF for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

PDB for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

3D PDB for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

SMILES for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

INCHI for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

Structure for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)

3D Structure for NP0336436 ((3S,3'S,5R,5'R,6R)-6,7-Didehydro-5,6-dihydro-3,3',5,8'-tetrahydroxy-beta,kappa-caroten-6'-one)