NP-MRD: Showing NP-Card for Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one (NP0335546)

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Record Information

Version

2.0

Created at

2024-09-11 02:06:18 UTC

Updated at

2024-09-11 02:06:18 UTC

NP-MRD ID

NP0335546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304382D          

 53 59  0  0  0  0            999 V2000
   -0.9681   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320    1.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 34  1  0  0  0  0
 29 33  1  0  0  0  0
 33 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 52  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END


  Mrv2104 05262304382D          

 53 59  0  0  0  0            999 V2000
   -0.9681   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2538   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5975   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091   -2.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3091   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355    1.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5975   -3.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0191    2.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -3.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -2.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5434   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1136   -4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    2.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    2.7282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    4.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1947    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -4.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590   -5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 23 34  1  0  0  0  0
 29 33  1  0  0  0  0
 33 42  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 52  1  0  0  0  0
 40 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
 50 51  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

> <INCHI_IDENTIFIER>
InChI=1/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

> <INCHI_KEY>
XIPDKLJUGQQUJU-UHFFFAOYNA-N

> <FORMULA>
C46H60O7

> <MOLECULAR_WEIGHT>
724.979

> <EXACT_MASS>
724.433904272

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.89797280666517

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-methoxybenzoate

> <JCHEM_LOGP>
10.086685657666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.45017018601413

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
206.6789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl 4-methoxybenzoate

> <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      -1.807  -4.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.807  -5.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.474  -6.575   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.857  -5.804   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.857  -4.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.474  -3.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.190  -6.575   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.521  -5.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.521  -4.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.190  -3.495   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.849  -3.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.849  -1.961   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.521  -1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.190  -1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.177  -4.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.502  -3.495   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.502  -1.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.177  -1.196   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.825  -1.196   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.825   0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.502   1.090   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.177   0.330   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.143  -6.575   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.244  -7.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.297  -7.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.857  -2.722   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.825  -2.722   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.413   2.180   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.273   2.426   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.849  -6.575   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.849  -5.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.849  -0.420   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.502   3.762   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.476  -5.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.812  -6.575   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.476  -4.263   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.148  -5.804   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.481  -6.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.481  -8.119   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.148  -8.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.812  -8.119   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.276   5.095   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.505   6.431   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.817   5.093   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.278   7.762   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.505   9.095   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.963   9.095   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.190   7.762   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.963   6.431   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.195  10.431   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.654  10.431   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.817  -8.889   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.817 -10.431   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   23                                                  
CONECT    3    2    4   24   25                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   26                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   18   32                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   12   17   22                                                  
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28   29                                             
CONECT   22   18   21                                                       
CONECT   23    2   34                                                       
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   17                                                            
CONECT   28   21                                                            
CONECT   29   21   33                                                       
CONECT   30    8                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   29   42                                                       
CONECT   34   23   35   36                                                  
CONECT   35   34   37   41                                                  
CONECT   36   34                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   35   40                                                       
CONECT   42   33   43   44                                                  
CONECT   43   42   45   49                                                  
CONECT   44   42                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   43   48                                                       
CONECT   50   47   51                                                       
CONECT   51   50                                                            
CONECT   52   39   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₆₀O₇

Average Mass

724.9790 Da

Monoisotopic Mass

724.43390 Da

IUPAC Name

11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-1,2,3,4,4a,5,6,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14b-icosahydropicen-3-yl 4-methoxybenzoate

Traditional Name

11-[(4-methoxybenzoyloxy)methyl]-4,4,6b,8a,11,12b,14b-heptamethyl-6-oxo-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(=O)OCC1(C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)C2=CC=C(OC)C=C2)C(C)(C)C1CC4=O

InChI Identifier

InChI=1/C46H60O7/c1-41(2)35-26-34(47)38-33(44(35,5)20-19-37(41)53-40(49)30-12-16-32(51-9)17-13-30)18-21-45(6)36-27-42(3,22-23-43(36,4)24-25-46(38,45)7)28-52-39(48)29-10-14-31(50-8)15-11-29/h10-17,35-37H,18-28H2,1-9H3

InChI Key

XIPDKLJUGQQUJU-UHFFFAOYNA-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	10.09	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	206.68 m³·mol⁻¹	ChemAxon
Polarizability	84.9 Å³	ChemAxon
Number of Rings	7	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 Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one (NP0335546)

MOL for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D MOL for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D SDF for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D-SDF for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

PDB for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D PDB for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

SMILES for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

INCHI for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

Structure for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)

3D Structure for NP0335546 (Bis(4-methoxybenzoyl)-3a,29-dihydroxy-8-multifloren-7-one)