NP-MRD: Showing NP-Card for Hyperhomanoon C (NP0332165)

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Record Information

Version

1.0

Created at

2023-11-29 16:03:51 UTC

Updated at

2024-05-03 17:55:23 UTC

NP-MRD ID

NP0332165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hyperhomanoon C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11292316032D          

 44 48  0  0  1  0            999 V2000
    6.7111    0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946    2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3997    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9869    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9804    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7516    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    6.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    7.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2368    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    2.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  1  6  0  0  0
  9 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 26  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 28 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 15  1  0  0  0  0
 40 21  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  2  0  0  0  0
 27 44  2  0  0  0  0
M  END


  Mrv2104 11292316032D          

 44 48  0  0  1  0            999 V2000
    6.7111    0.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4633    1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5720    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3946    2.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751    0.8792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3997    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -0.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7598   -0.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867    0.2668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9869    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -0.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524    0.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9804    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6281    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    1.4800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7516    2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6251    3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506    3.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7364    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    6.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442    6.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382    7.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024    1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2368    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    2.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  3  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  1  6  0  0  0
  9 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 26  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 28 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 15  1  0  0  0  0
 40 21  1  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
 39 43  2  0  0  0  0
 27 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@H]3C[C@@]4(C\C=C(/C)CCC=C(C)C)C(=O)[C@]1([C@@H](CC(C)=O)OC2(C)C)C(=O)[C@](C(=O)C1=CC=CC=C1)(C4=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O6/c1-22(2)13-12-14-23(3)17-18-35-21-26-20-27-34(7,8)43-28(19-24(4)38)36(27,30(35)40)32(42)37(31(35)41,33(26,5)6)29(39)25-15-10-9-11-16-25/h9-11,13,15-17,26-28H,12,14,18-21H2,1-8H3/b23-17+/t26-,27+,28+,35-,36-,37-/m0/s1

> <INCHI_KEY>
BPVLYHZZTHFQLF-BVNBOVPTSA-N

> <FORMULA>
C37H46O6

> <MOLECULAR_WEIGHT>
586.769

> <EXACT_MASS>
586.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.04536596525318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-oxopropyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

> <JCHEM_LOGP>
7.785324307999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.094024029115996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199158833291764

> <JCHEM_POLAR_SURFACE_AREA>
94.58000000000001

> <JCHEM_REFRACTIVITY>
167.74670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-oxopropyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-NOV-23         0                                  
HETATM    1  O   UNK     0      12.527   0.296   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.327   1.393   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.065   2.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.192   4.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.268   5.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.803   5.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.470   3.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.600   2.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.660   1.641   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.079   0.078   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.630  -0.563   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.245  -1.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.614  -0.582   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.018  -0.708   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.948   0.498   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       7.442   0.873   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       4.402   0.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.899  -0.573   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.350  -1.552   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.644   1.443   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.791   2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.697   3.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.281   4.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.867   6.150   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.836   3.953   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.639   0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.290   3.074   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.758   2.763   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.870   4.725   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.500   5.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.175   7.350   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.708   8.818   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.717   9.997   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.243  11.445   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.252  12.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.736  12.355   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.778  14.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.357   8.756   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.284   3.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.332   2.107   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.909   1.879   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.788   0.116   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.368   4.826   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.120   4.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    2   10   27   41                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   13   28                                                       
CONECT   27    9   28   44                                                  
CONECT   28   27   26   29   39                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   31                                                            
CONECT   39   28   40   43                                                  
CONECT   40   39   15   21   41                                             
CONECT   41   40    9   42                                                  
CONECT   42   41                                                            
CONECT   43   39                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₆

Average Mass

586.7690 Da

Monoisotopic Mass

586.32944 Da

IUPAC Name

(1S,2R,5S,7S,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-oxopropyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

Traditional Name

(1S,2R,5S,7S,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-oxopropyl)-3-oxatetracyclo[7.3.1.1^{7,11}.0^{1,5}]tetradecane-10,12,13-trione

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@H]3C[C@@]4(C\C=C(/C)CCC=C(C)C)C(=O)[C@]1([C@@H](CC(C)=O)OC2(C)C)C(=O)[C@](C(=O)C1=CC=CC=C1)(C4=O)C3(C)C

InChI Identifier

InChI=1S/C37H46O6/c1-22(2)13-12-14-23(3)17-18-35-21-26-20-27-34(7,8)43-28(19-24(4)38)36(27,30(35)40)32(42)37(31(35)41,33(26,5)6)29(39)25-15-10-9-11-16-25/h9-11,13,15-17,26-28H,12,14,18-21H2,1-8H3/b23-17+/t26-,27+,28+,35-,36-,37-/m0/s1

InChI Key

BPVLYHZZTHFQLF-BVNBOVPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2024-05-03	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2023-11-29	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470967, CDCl₃, simulated)	3354202026@qq.com	huazhong university of science and technology	TaoBo	2024-05-03	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
wilsonii		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	7.79	ChemAxon
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	167.75 m³·mol⁻¹	ChemAxon
Polarizability	65.05 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for Hyperhomanoon C (NP0332165)

MOL for NP0332165 (Hyperhomanoon C)

3D MOL for NP0332165 (Hyperhomanoon C)

3D SDF for NP0332165 (Hyperhomanoon C)

3D-SDF for NP0332165 (Hyperhomanoon C)

PDB for NP0332165 (Hyperhomanoon C)

3D PDB for NP0332165 (Hyperhomanoon C)

SMILES for NP0332165 (Hyperhomanoon C)

INCHI for NP0332165 (Hyperhomanoon C)

Structure for NP0332165 (Hyperhomanoon C)

3D Structure for NP0332165 (Hyperhomanoon C)