NP-MRD: Showing NP-Card for Spirobistetrodecamycin B (NP0332036)

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Record Information

Version

1.0

Created at

2023-10-31 04:06:00 UTC

Updated at

2024-04-19 09:58:13 UTC

NP-MRD ID

NP0332036

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spirobistetrodecamycin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312304062D          

 54 62  0  0  1  0            999 V2000
   11.0016    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5189    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    6.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9918    6.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4772    6.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848    7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457    8.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    7.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9825    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516    6.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042    6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3207    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5682    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    8.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157    7.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134    6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726    5.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    5.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    6.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9712    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    7.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1711    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    7.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    8.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    7.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7927    7.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    6.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    5.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    5.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1388    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    5.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    6.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    5.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    6.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    9.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    8.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    9.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    4.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 34 45  1  0  0  0  0
 34 46  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  2  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  2  0  0  0  0
 25 51  1  0  0  0  0
 23 51  1  0  0  0  0
 21 52  2  0  0  0  0
 20 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END


  Mrv2104 10312304062D          

 54 62  0  0  1  0            999 V2000
   11.0016    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5189    5.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7345    6.5644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9918    6.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4772    6.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4848    7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457    8.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    7.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9825    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6516    6.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7351    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4042    6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3207    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5682    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601    8.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157    7.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6134    6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726    5.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3772    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6501    5.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7961    6.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9712    6.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    7.2104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1711    7.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8119    7.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2656    7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    8.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    7.0144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7927    7.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    6.6553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    5.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769    5.8762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1388    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    6.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8251    5.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019    7.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    6.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    7.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    7.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    6.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5244    5.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    6.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197    9.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1344    8.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    9.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251    5.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    4.5768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 31 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  1  0  0  0  0
 34 45  1  0  0  0  0
 34 46  1  0  0  0  0
 26 46  1  0  0  0  0
 28 47  2  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 27 49  1  0  0  0  0
 49 50  2  0  0  0  0
 25 51  1  0  0  0  0
 23 51  1  0  0  0  0
 21 52  2  0  0  0  0
 20 53  1  0  0  0  0
  2 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332036

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C)C2([H])OC3=C(C(=O)O[C@]33C[C@@]4(C3)OC(=O)C3=C4OC4([H])[C@@H](O)C5(O)CCCCC5([H])C(C)(C3=O)[C@]4([H])C)C(=O)C1(C)C1([H])CCCCC1(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O12/c1-15-21-25(39)35(43)11-7-5-9-17(35)31(15,3)23(37)19-27(45-21)33(47-29(19)41)13-34(14-33)28-20(30(42)48-34)24(38)32(4)16(2)22(46-28)26(40)36(44)12-8-6-10-18(32)36/h15-18,21-22,25-26,39-40,43-44H,5-14H2,1-4H3/t15-,16-,17?,18?,21?,22?,25-,26?,31?,32?,33-,34-,35?,36?/m1/s1

> <INCHI_KEY>
JZVJVDRSUODMCL-JIJZYVLXSA-N

> <FORMULA>
C36H44O12

> <MOLECULAR_WEIGHT>
668.736

> <EXACT_MASS>
668.283276857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.89086578946453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'r,8R,12r,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,3'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone

> <JCHEM_LOGP>
1.8657811899999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185127967246117

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.608236458457155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.444324890372369

> <JCHEM_POLAR_SURFACE_AREA>
186.11999999999998

> <JCHEM_REFRACTIVITY>
165.4222

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'r,8R,12r,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,3'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  C   UNK     0      20.536   9.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.635  10.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.171  12.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.785  11.583   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      19.558  12.924   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      17.705  14.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.241  14.378   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.872  15.783   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.345  13.305   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.458  14.841   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.501  11.773   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      21.750  12.674   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      21.905  11.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.154  12.042   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.999  13.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.594  14.206   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      17.285  15.973   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0      16.456  13.590   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.078  12.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.749  10.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.637   9.644   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.280  10.372   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.553  11.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.013  11.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.045  13.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.519  13.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.849  14.637   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.444  15.268   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.962  14.848   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.061  16.097   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.427  13.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.813  13.764   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       8.040  12.423   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       9.893  10.856   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.357  10.969   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.726   9.564   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.253  12.042   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.140  10.507   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.097  13.575   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       5.848  12.674   0.000  0.00  0.00           H+0
HETATM   41  C   UNK     0       5.692  14.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.443  13.305   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.599  11.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.004  11.141   0.000  0.00  0.00           C+0
HETATM   45  H   UNK     0      10.312   9.375   0.000  0.00  0.00           H+0
HETATM   46  O   UNK     0      11.142  11.757   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       9.557  16.804   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.318  14.975   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.960  15.703   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.751  17.228   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      14.585  13.427   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.847   8.119   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      18.154  10.079   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.041   8.543   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11   53                                             
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   17   18                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   16                                             
CONECT   10    9                                                            
CONECT   11    9    2   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    9                                                       
CONECT   17    6                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   52                                                  
CONECT   22   21   23                                                       
CONECT   23   22   19   24   51                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   48   51                                             
CONECT   26   25   27   46                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   30   31   39                                             
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   45   46                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   44                                             
CONECT   38   37                                                            
CONECT   39   37   29   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   37                                                       
CONECT   45   34                                                            
CONECT   46   34   26                                                       
CONECT   47   28                                                            
CONECT   48   25   49                                                       
CONECT   49   48   27   50                                                  
CONECT   50   49                                                            
CONECT   51   25   23                                                       
CONECT   52   21                                                            
CONECT   53   20    2   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₁₂

Average Mass

668.7360 Da

Monoisotopic Mass

668.28328 Da

IUPAC Name

(1'r,8R,12r,17S,17''S)-7,7'',8,8''-tetrahydroxy-1,1'',17,17''-tetramethyldispiro[10,13-dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane-12,3'-cyclobutane-1',12''-[10,13]dioxatetracyclo[7.7.1.0^{2,7}.0^{11,15}]heptadecane]-11(15),11''(15'')-diene-14,14'',16,16''-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)C2([H])OC3=C(C(=O)O[C@]33C[C@@]4(C3)OC(=O)C3=C4OC4([H])[C@@H](O)C5(O)CCCCC5([H])C(C)(C3=O)[C@]4([H])C)C(=O)C1(C)C1([H])CCCCC1(O)C2O

InChI Identifier

InChI=1S/C36H44O12/c1-15-21-25(39)35(43)11-7-5-9-17(35)31(15,3)23(37)19-27(45-21)33(47-29(19)41)13-34(14-33)28-20(30(42)48-34)24(38)32(4)16(2)22(46-28)26(40)36(44)12-8-6-10-18(32)36/h15-18,21-22,25-26,39-40,43-44H,5-14H2,1-4H3/t15-,16-,17?,18?,21?,22?,25-,26?,31?,32?,33-,34-,35?,36?/m1/s1

InChI Key

JZVJVDRSUODMCL-JIJZYVLXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 126 MHz, CD3OD, experimental)	mehdi.beniddir@universite-paris-saclay.fr	Not Available	Not Available	2023-10-31	View Spectrum

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	1.87	ChemAxon
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	186.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	165.42 m³·mol⁻¹	ChemAxon
Polarizability	67.89 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Spirobistetrodecamycin B (NP0332036)

MOL for NP0332036 (Spirobistetrodecamycin B)

3D MOL for NP0332036 (Spirobistetrodecamycin B)

3D SDF for NP0332036 (Spirobistetrodecamycin B)

3D-SDF for NP0332036 (Spirobistetrodecamycin B)

PDB for NP0332036 (Spirobistetrodecamycin B)

3D PDB for NP0332036 (Spirobistetrodecamycin B)

SMILES for NP0332036 (Spirobistetrodecamycin B)

INCHI for NP0332036 (Spirobistetrodecamycin B)

Structure for NP0332036 (Spirobistetrodecamycin B)

3D Structure for NP0332036 (Spirobistetrodecamycin B)