NP-MRD: Showing NP-Card for 8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate (NP0160891)

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Record Information

Version

2.0

Created at

2022-09-02 18:56:49 UTC

Updated at

2022-09-02 18:56:49 UTC

NP-MRD ID

NP0160891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate

Description

8,18-Dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]Nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. 8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate is found in Talaromyces stipitatus. Based on a literature review very few articles have been published on 8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]Nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022220562D          

 46 54  0  0  0  0            999 V2000
    5.8682   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309022220562D          

 46 54  0  0  0  0            999 V2000
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    5.8011   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4352   -1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    1.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    2.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    1.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046   -0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -1.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1480   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486    0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    2.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    2.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    3.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    3.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 22 33  1  0  0  0  0
  6 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0160891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(CC3OC(=O)C4=C(O)C=C(C)C5=C6C7C(OC(C)=O)C8(COC(=O)C9=C8C(=C(C)C=C9O)C7=O)C6=C(O2)C3=C45)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3

> <INCHI_KEY>
DRXWKPQGLRATIJ-UHFFFAOYSA-N

> <FORMULA>
C35H30O11

> <MOLECULAR_WEIGHT>
626.614

> <EXACT_MASS>
626.178811786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
63.35077014171772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1,7(29),8,10,14,16,18,26-octaen-28-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
5.912413029333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585725381649562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.002375960218261

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261069636479465

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
170.72159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1,7(29),8,10,14,16,18,26-octaen-28-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.954  -2.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.395  -2.063   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.573  -3.624   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.381  -0.551   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.942   0.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.640  -1.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.226  -1.624   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.505  -3.113   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.294  -0.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.829  -0.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.012  -2.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.818   0.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.269   1.935   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.577   2.874   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.718   2.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.687   1.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.035   1.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.611   2.904   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.640   4.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.157   3.727   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.229   4.926   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.402   1.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.182   1.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.758   1.356   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.553  -0.171   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.129  -0.756   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.924  -2.283   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.320  -3.287   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.143  -3.223   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.567  -2.638   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.330  -4.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.772  -1.111   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.185  -0.609   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.091   0.184   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.654  -0.159   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.114   1.711   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.539   2.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.744   3.823   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.168   4.408   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.054   5.471   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.720   6.859   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.247   6.654   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.615   8.234   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.523   5.139   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.787   6.201   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.387   3.467   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16    5   18   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   17   23   33                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32   22    6                                                  
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   24   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44   46                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   39   45                                                  
CONECT   45   44                                                            
CONECT   46   39   23                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  108    0
END

View in JSmol

Synonyms

Value	Source
8,18-Dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1,.1,.0,.0,.0,.0,]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetic acid	Generator

Chemical Formula

C₃₅H₃₀O₁₁

Average Mass

626.6140 Da

Monoisotopic Mass

626.17881 Da

IUPAC Name

8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1,7(29),8,10,14,16,18,26-octaen-28-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(CC3OC(=O)C4=C(O)C=C(C)C5=C6C7C(OC(C)=O)C8(COC(=O)C9=C8C(=C(C)C=C9O)C7=O)C6=C(O2)C3=C45)C1C

InChI Identifier

InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3

InChI Key

DRXWKPQGLRATIJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces stipitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Naphthopyran
2-naphthol
2-benzopyran
1-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Chromane
Tricarboxylic acid or derivatives
Indane
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Pyran
Vinylogous acid
Tetrahydrofuran
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.46	ALOGPS
logP	5.91	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	170.72 m³·mol⁻¹	ChemAxon
Polarizability	63.35 Å³	ChemAxon
Number of Rings	9	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

163064220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate (NP0160891)

MOL for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

3D MOL for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

3D SDF for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

3D-SDF for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

PDB for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

3D PDB for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

SMILES for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

INCHI for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

Structure for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)

3D Structure for NP0160891 (8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1³,⁷.1³,¹³.0²,¹⁴.0¹⁹,²⁷.0²²,²⁶.0¹¹,²⁹]nonacosane-24,2'-oxolan]-1(26),2(14),7(29),8,10,15,17,19(27)-octaen-28-yl acetate)