NP-MRD: Showing NP-Card for spirocaracolitone 10 (NP0039576)

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Record Information

Version

2.0

Created at

2021-06-20 21:58:08 UTC

Updated at

2021-06-30 00:12:59 UTC

NP-MRD ID

NP0039576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spirocaracolitone 10

Provided By

JEOL Database JEOL Logo

Description

(18S)-2-Oxo-3-methoxy-7alpha,11beta,22alpha,25-tetraacetoxy-12alpha-methyl-16beta-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-oic acid gamma-lactone belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. spirocaracolitone 10 is found in Ruptiliocarpon caracolito. spirocaracolitone 10 was first documented in 2010 (Asim, M., et al.). Based on a literature review very few articles have been published on (18S)-2-Oxo-3-methoxy-7alpha,11beta,22alpha,25-tetraacetoxy-12alpha-methyl-16beta-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-oic acid gamma-lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123583D          

116122  0  0  0  0            999 V2000
   -6.7850   -2.7298   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.1284   -4.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -3.2035   -3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.6212   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.9001   -5.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.6611   -3.2132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1759   -3.8204   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -1.3337   -3.3677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0940   -1.0921   -2.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4565    0.2182   -2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.3389   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.7544   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487   -0.5776   -4.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427   -1.1964   -0.9212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2722   -2.6447   -0.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1970   -3.7731   -0.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7896   -5.0778   -0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968   -6.1068   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -7.4135   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103   -5.9880   -0.4901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353   -2.8546   -1.7029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3096   -4.0966   -1.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5442   -4.0088   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -4.6304   -2.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728   -2.4356    0.8036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9944   -3.6868    1.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -3.7511    2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -5.1312    2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -2.8241    2.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.6363    1.4827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9343   -1.2779    2.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.5524    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4408   -0.4966    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775   -1.7517    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356    0.6586    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    2.0361    0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5367    2.8495    1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    3.7961    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    4.0219   -0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1188    4.5605    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    4.2404    2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    4.9919    3.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044    6.0630    2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038    6.3865    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    5.6378    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    2.0535    1.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5169    1.7712    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    3.5132    1.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1455    4.0925   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    5.4413   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8901    3.5408    1.4267 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6383    2.8389   -1.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -2.0042   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4395   -2.2508   -4.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3144   -3.6025   -3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -0.8186   -5.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -2.2278   -5.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1509   -3.8301   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0455   -5.1813    3.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9036   -0.7979    3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1538   -0.6765    3.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3763    4.7425    4.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2384    7.2226    1.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1575    1.0331    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   -6.7850   -2.7298   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.1284   -4.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2483   -1.9001   -5.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2031   -1.3337   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -1.0921   -2.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7896   -5.0778   -0.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123583D          

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M  END
> <DATABASE_ID>
NP0039576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H56O14/c1-23-17-34(59-39(52)30-15-13-12-14-16-30)43(10)35(57-28(6)49)20-41(8)21-45(43,60-40(41)53)46(23)25(3)38(58-29(7)50)44(22-55-26(4)47)33-18-31(51)36(54-11)24(2)42(33,9)19-32(37(44)46)56-27(5)48/h12-17,25,32-35,37-38H,18-22H2,1-11H3/t25-,32+,33+,34-,35-,37-,38-,41+,42+,43-,44-,45+,46-/m0/s1

> <INCHI_KEY>
JOTXPBFUMHLBIE-UVNPYHIJSA-N

> <FORMULA>
C46H56O14

> <MOLECULAR_WEIGHT>
832.94

> <EXACT_MASS>
832.367006483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.4600640348259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.0545064693333295

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47996197925008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.879865742196672

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
212.3618

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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    3.0350    4.0219   -0.7779 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9044    6.0630    2.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8143    5.6378    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    2.0535    1.2386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5169    1.7712    2.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698    3.5132    1.1751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1455    4.0925   -0.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    5.4413   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    5.8647   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019    6.2045    0.7525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8901    3.5408    1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    2.4052    0.6961 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.1319    1.0610    1.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345    0.9778    0.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0409    1.5012   -0.7508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1548    2.3014   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.785  -2.730  -3.816  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.595  -3.128  -4.492  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.479  -3.204  -3.670  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.320  -2.621  -4.058  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.248  -1.900  -5.392  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.017  -2.661  -3.213  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.176  -3.820  -3.798  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.203  -1.334  -3.368  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.094  -1.092  -2.313  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.457   0.218  -2.512  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.414   0.339  -3.470  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.898   1.754  -3.547  0.00  0.00           C+0
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HETATM   33  C   UNK     0       1.441  -0.497   0.344  0.00  0.00           C+0
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HETATM   35  C   UNK     0       2.136   0.659   0.344  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.566   2.036   0.443  0.00  0.00           C+0
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HETATM  100  H   UNK     0       6.596   6.648   3.430  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.238   7.223   1.043  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.665   5.901  -0.331  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.097   2.582   3.195  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.400   1.688   3.326  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.111   0.866   2.880  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.130   4.143   1.922  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.773   5.829  -2.139  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.581   6.886  -1.658  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.912   5.214  -2.132  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.299   4.506   1.103  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.078   3.459   2.505  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.481   3.494   0.399  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.466   2.474   1.849  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.651   1.748   0.243  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.786   0.271   0.826  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.158   1.033   2.294  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1                                                       
CONECT    3    2   23    4                                                  
CONECT    4    5    3    6                                                  
CONECT    5    4   64   65   66                                             
CONECT    6   21    8    7    4                                             
CONECT    7    6   67   68   69                                             
CONECT    8    6    9   70   71                                             
CONECT    9    8   14   10   72                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   73   74   75                                             
CONECT   13   11                                                            
CONECT   14   15   32    9   76                                             
CONECT   15   14   25   21   16                                             
CONECT   16   17   15   77   78                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   79   80   81                                             
CONECT   20   18                                                            
CONECT   21   22    6   15   82                                             
CONECT   22   21   23   83   84                                             
CONECT   23    3   24   22                                                  
CONECT   24   23                                                            
CONECT   25   26   30   15   85                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   86   87   88                                             
CONECT   29   27                                                            
CONECT   30   31   32   25   89                                             
CONECT   31   30   90   91   92                                             
CONECT   32   14   30   57   33                                             
CONECT   33   35   34   32                                                  
CONECT   34   33   93   94   95                                             
CONECT   35   36   33   96                                                  
CONECT   36   37   46   35   97                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42   98                                                  
CONECT   42   41   43   99                                                  
CONECT   43   42   44  100                                                  
CONECT   44   43   45  101                                                  
CONECT   45   44   40  102                                                  
CONECT   46   47   36   57   48                                             
CONECT   47   46  103  104  105                                             
CONECT   48   49   46   53  106                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50  107  108  109                                             
CONECT   52   50                                                            
CONECT   53   54   48  110  111                                             
CONECT   54   55   59   56   53                                             
CONECT   55   54  112  113  114                                             
CONECT   56   57   54  115  116                                             
CONECT   57   58   46   32   56                                             
CONECT   58   57   59                                                       
CONECT   59   54   58   60                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   25                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   55                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   56                                                            
CONECT  116   56                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  244    0
END

RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
   -6.7850   -2.7298   -3.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5950   -3.1284   -4.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786   -3.2035   -3.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.6212   -4.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -1.9001   -5.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -2.6611   -3.2132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1759   -3.8204   -3.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -1.3337   -3.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -1.0921   -2.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4565    0.2182   -2.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    0.3389   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    1.7544   -3.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2722   -2.6447   -0.6528 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7038    6.3865    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    5.6378    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 73  1  0
 12 74  1  0
 12 75  1  0
M  END

View in JSmol

Synonyms

Value	Source
(18S)-2-oxo-3-Methoxy-7a,11b,22a,25-tetraacetoxy-12a-methyl-16b-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate g-lactone	Generator
(18S)-2-oxo-3-Methoxy-7a,11b,22a,25-tetraacetoxy-12a-methyl-16b-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oic acid g-lactone	Generator
(18S)-2-oxo-3-Methoxy-7alpha,11beta,22alpha,25-tetraacetoxy-12alpha-methyl-16beta-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate gamma-lactone	Generator
(18S)-2-oxo-3-Methoxy-7α,11β,22α,25-tetraacetoxy-12α-methyl-16β-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oate γ-lactone	Generator
(18S)-2-oxo-3-Methoxy-7α,11β,22α,25-tetraacetoxy-12α-methyl-16β-(benzoyloxy)-18-hydroxy-8,13-cyclo-8,14-seco-27-norfriedela-3,14-diene-29-Oic acid γ-lactone	Generator

Chemical Formula

C₄₆H₅₆O₁₄

Average Mass

832.9400 Da

Monoisotopic Mass

832.36701 Da

IUPAC Name

(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-1,2,3a,4,5,5a,8,9,9a,9b-decahydro-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

Traditional Name

(1S,1'S,2R,3S,3aS,4R,5'S,5aS,6'R,7'S,9'R,9aR,9bS)-1,4,7'-tris(acetyloxy)-9b-[(acetyloxy)methyl]-7-methoxy-2,3',5a,6,6',9'-hexamethyl-8,10'-dioxo-2,3a,4,5,9,9a-hexahydro-1H-11'-oxaspiro[cyclopenta[a]naphthalene-3,2'-tricyclo[7.2.1.0^{1,6}]dodecan]-3'-en-5'-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(C([H])=C1[H])C(=O)O[C@@]1([H])C([H])=C(C([H])([H])[H])[C@@]2([C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]2(C(=C(OC([H])([H])[H])C(=O)C([H])([H])[C@@]32[H])C([H])([H])[H])C([H])([H])[H])[C@@]23OC(=O)[C@@](C([H])([H])[H])(C2([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C46H56O14/c1-23-17-34(59-39(52)30-15-13-12-14-16-30)43(10)35(57-28(6)49)20-41(8)21-45(43,60-40(41)53)46(23)25(3)38(58-29(7)50)44(22-55-26(4)47)33-18-31(51)36(54-11)24(2)42(33,9)19-32(37(44)46)56-27(5)48/h12-17,25,32-35,37-38H,18-22H2,1-11H3/t25-,32+,33+,34-,35-,37-,38-,41+,42+,43-,44-,45+,46-/m0/s1

InChI Key

JOTXPBFUMHLBIE-UVNPYHIJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ruptiliocarpon caracolito	JEOL database	Asim, M., et al, Phytochem. 71, 1418 (2010)

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	4.45	ALOGPS
logP	4.05	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	19.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	212.36 m³·mol⁻¹	ChemAxon
Polarizability	87.46 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

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

101520124

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asim, M., et al. (2010). Asim, M., et al, Phytochem. 71, 1418 (2010). Phytochem..

Showing NP-Card for spirocaracolitone 10 (NP0039576)

MOL for NP0039576 (spirocaracolitone 10)

3D MOL for NP0039576 (spirocaracolitone 10)

3D SDF for NP0039576 (spirocaracolitone 10)

3D-SDF for NP0039576 (spirocaracolitone 10)

PDB for NP0039576 (spirocaracolitone 10)

3D PDB for NP0039576 (spirocaracolitone 10)

SMILES for NP0039576 (spirocaracolitone 10)

INCHI for NP0039576 (spirocaracolitone 10)

Structure for NP0039576 (spirocaracolitone 10)

3D Structure for NP0039576 (spirocaracolitone 10)