Np mrd loader

Showing NP-Card for (4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene (NP0255652)

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Record Information
Version2.0
Created at2022-09-07 20:13:02 UTC
Updated at2022-09-07 20:13:02 UTC
NP-MRD IDNP0255652
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene
Description(4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. Based on a literature review very few articles have been published on (4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)


  Mrv1652309072222132D          

 52 59  0  0  1  0            999 V2000
    9.1212    3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    4.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    2.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    3.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3080    2.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6923   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    2.3739    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  9 28  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
M  END
Download

3D MOL for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)

Download
3D SDF for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)

  Mrv1652309072222132D          

 52 59  0  0  1  0            999 V2000
    9.1212    3.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212    2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    1.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680    1.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9901    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    4.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    4.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5713    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    2.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616    3.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3080    2.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -0.5136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6923   -0.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923    2.3739    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  9 28  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  2  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  2  0  0  0  0
  3 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CCC2=CC(OC)=C(OC)C3=C(C=C(C4=CC=CC=C4)C1=C23)C1=C(C2=CC=C(OC)C=C2)C2=C3C(CC[C@H]2OC)=CC=C(OC)C3=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C45H44O7/c1-46-29-18-13-26(14-19-29)36-41(45(52-7)43-34(49-4)21-16-27-15-20-33(48-3)42(36)37(27)43)31-24-30(25-11-9-8-10-12-25)39-32(47-2)22-17-28-23-35(50-5)44(51-6)40(31)38(28)39/h8-14,16,18-19,21,23-24,32-33H,15,17,20,22H2,1-7H3/t32-,33+/m0/s1

> <INCHI_KEY>
DVNZNQYEWKKXOM-JHOUSYSJSA-N

> <FORMULA>
C45H44O7

> <MOLECULAR_WEIGHT>
696.84

> <EXACT_MASS>
696.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
77.58613063852684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene

> <JCHEM_LOGP>
8.945521042333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.684265511205839

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
204.97879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)
Download
PDB for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)
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      17.026   5.971   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.026   4.431   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.693   3.661   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.693   2.121   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.359   1.351   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.025   2.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.692   1.351   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.358   2.121   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.453   3.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.046   2.741   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.800   3.646   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.393   3.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.232   1.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.825   0.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.579   1.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.740   3.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.147   3.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.961   5.177   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.368   5.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.529   7.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.936   7.962   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.182   7.057   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.588   7.683   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.749   9.215   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.021   5.525   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.266   4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.673   5.246   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.614   4.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.283   8.241   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.876   7.614   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.715   6.083   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.308   5.456   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.062   6.361   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.024   1.351   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.691   2.121   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.357   1.351   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.024  -0.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.691  -0.959   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.357  -0.189   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.023  -0.959   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.691  -2.499   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.024  -3.269   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.358  -2.499   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.358  -0.959   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.692  -0.189   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.025  -0.959   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.359  -0.189   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.693  -0.959   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.025  -2.499   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.692  -3.269   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.025   3.661   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.359   4.431   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   11   19   31                                                  
CONECT   19   18   20   28                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    9   19                                                  
CONECT   29   20   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    8   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   44                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44    7   46                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50                                                       
CONECT   50   49   43                                                       
CONECT   51    6   52                                                       
CONECT   52   51    3                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

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3D PDB for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)
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SMILES for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)
CO[C@H]1CCC2=CC(OC)=C(OC)C3=C(C=C(C4=CC=CC=C4)C1=C23)C1=C(C2=CC=C(OC)C=C2)C2=C3C(CC[C@H]2OC)=CC=C(OC)C3=C1OC
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INCHI for NP0255652 ((4s,4'r)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4h,4'h,5h,5'h,6h,6'h-1,2'-biphenalene)
InChI=1S/C45H44O7/c1-46-29-18-13-26(14-19-29)36-41(45(52-7)43-34(49-4)21-16-27-15-20-33(48-3)42(36)37(27)43)31-24-30(25-11-9-8-10-12-25)39-32(47-2)22-17-28-23-35(50-5)44(51-6)40(31)38(28)39/h8-14,16,18-19,21,23-24,32-33H,15,17,20,22H2,1-7H3/t32-,33+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC45H44O7
Average Mass696.8400 Da
Monoisotopic Mass696.30870 Da
IUPAC Name(4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene
Traditional Name(4S,4'R)-1',4,4',8,9,9'-hexamethoxy-3'-(4-methoxyphenyl)-3-phenyl-4H,4'H,5H,5'H,6H,6'H-1,2'-biphenalene
CAS Registry NumberNot Available
SMILES
CO[C@H]1CCC2=CC(OC)=C(OC)C3=C(C=C(C4=CC=CC=C4)C1=C23)C1=C(C2=CC=C(OC)C=C2)C2=C3C(CC[C@H]2OC)=CC=C(OC)C3=C1OC
InChI Identifier
InChI=1S/C45H44O7/c1-46-29-18-13-26(14-19-29)36-41(45(52-7)43-34(49-4)21-16-27-15-20-33(48-3)42(36)37(27)43)31-24-30(25-11-9-8-10-12-25)39-32(47-2)22-17-28-23-35(50-5)44(51-6)40(31)38(28)39/h8-14,16,18-19,21,23-24,32-33H,15,17,20,22H2,1-7H3/t32-,33+/m0/s1
InChI KeyDVNZNQYEWKKXOM-JHOUSYSJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassLinear diarylheptanoids  
Direct ParentLinear diarylheptanoids  
Alternative Parents
Substituents
  • Linear 1,7-diphenylheptane skeleton
    • 

  • Phenylnaphthalene
    • 

  • Phenalane
    • 

  • Naphthalene
    • 

  • Phenoxy compound
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic 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
logP8.95ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area64.61 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity204.98 m³·mol⁻¹ChemAxon
Polarizability77.59 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound163033330  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]