NP-MRD: Showing NP-Card for (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate (NP0336365)

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Record Information

Version

2.0

Created at

2024-09-11 05:54:27 UTC

Updated at

2024-09-11 05:54:27 UTC

NP-MRD ID

NP0336365

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate

Description

Based on a literature review very few articles have been published on (3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308262D          

 46 48  0  0  0  0            999 V2000
   -6.8697   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0134   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -0.2227    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 44  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 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
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END


  Mrv2104 05262308262D          

 46 48  0  0  0  0            999 V2000
   -6.8697   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1561    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5848   -1.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2292   -1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4437    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7287    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -0.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    0.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    0.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300   -0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1587    1.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0134    1.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -1.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0134   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2984   -0.2227    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  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 44  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 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
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 42  1  0  0  0  0
 34 43  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336365

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

> <INCHI_IDENTIFIER>
InChI=1/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-

> <INCHI_KEY>
SXOGJBMNSIHZFB-UGBYICEJNA-N

> <FORMULA>
C39H48O7

> <MOLECULAR_WEIGHT>
628.806

> <EXACT_MASS>
628.340003886

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.98604668724427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(1E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <JCHEM_LOGP>
5.560847795333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.155575768519896

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.309558547718929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2040532885596185

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
190.4465000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(1E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

> <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     -12.823  -0.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.823  -1.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.491  -2.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.162  -1.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.162  -0.416   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.491   0.352   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -14.158  -2.726   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.622  -1.956   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.761  -3.442   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.823   1.122   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.162   1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.827   0.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.492   1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.850   1.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.515   0.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.850   2.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.180   1.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.845   0.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.511   1.124   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.824   0.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.158   1.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.493   0.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.828   1.124   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.493  -1.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.163   0.352   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.495   1.124   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.163  -1.186   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.829   0.352   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.162   1.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.829  -1.186   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.923  -2.266   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.496   0.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.828   1.139   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.163   0.367   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.493   1.139   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.493   2.664   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.163   3.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.828   2.664   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.496   3.442   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.496   1.910   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.825   3.442   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.828  -0.398   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.493  -0.398   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.490  -1.956   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.825  -2.726   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -15.490  -0.416   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8    9                                             
CONECT    5    4    6   12                                                  
CONECT    6    1    5   10   11                                             
CONECT    7    2   44                                                       
CONECT    8    4                                                            
CONECT    9    4                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28   32                                                       
CONECT   30   27   28   31                                                  
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   38   40                                             
CONECT   34   33   35   42   43                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   33   37   39                                                  
CONECT   39   38                                                            
CONECT   40   33                                                            
CONECT   41   36                                                            
CONECT   42   34                                                            
CONECT   43   34                                                            
CONECT   44    7   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-b,epsilon-caroten-19',11'-olide 3-acetate	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-b,epsilon-caroten-19',11'-olide 3-acetic acid	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetic acid	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-β,epsilon-caroten-19',11'-olide 3-acetate	Generator
(3S,5R,6R,6's)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-β,epsilon-caroten-19',11'-olide 3-acetic acid	Generator

Chemical Formula

C₃₉H₄₈O₇

Average Mass

628.8060 Da

Monoisotopic Mass

628.34000 Da

IUPAC Name

3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(1E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxo-2,5-dihydrofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

Traditional Name

3-hydroxy-4-[(3E,5E,7E,9E)-11-[(2Z)-4-[(1E)-2-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene]-3,5,5-trimethylcyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(C)(C)C(=C=C\C(C)=C\C=C\C=C\C=C(/C)\C=C2/OC(=O)C(\C=C\C3(O)C(C)=CC(=O)CC3(C)C)=C2)C(C)(O)C1

InChI Identifier

InChI=1/C39H48O7/c1-26(16-17-34-36(5,6)24-33(45-29(4)40)25-38(34,9)43)14-12-10-11-13-15-27(2)20-32-22-30(35(42)46-32)18-19-39(44)28(3)21-31(41)23-37(39,7)8/h10-16,18-22,33,43-44H,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-

InChI Key

SXOGJBMNSIHZFB-UGBYICEJNA-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	5.56	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	72.99 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate (NP0336365)

MOL for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D MOL for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D SDF for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D-SDF for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

PDB for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D PDB for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

SMILES for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

INCHI for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

Structure for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)

3D Structure for NP0336365 ((3S,5R,6R,6'S)-6,7-Didehydro-5,6-dihydro-3,5,6'-trihydroxy-13,14,20-trinor-3'-oxo-beta,epsilon-caroten-19',11'-olide 3-acetate)