NP-MRD: Showing NP-Card for (2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid (NP0329717)

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Record Information

Version

2.0

Created at

2022-09-12 14:21:34 UTC

Updated at

2022-09-12 14:21:35 UTC

NP-MRD ID

NP0329717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid

Description

(2R)-2-[(3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,3'S)-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. (2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid is found in Streptomyces albogriseolus and Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (2R)-2-[(3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,3'S)-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122216212D          

 51 56  0  0  1  0            999 V2000
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9820   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8650    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691    2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    3.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    3.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5802    3.7238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0881    3.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082    3.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252    4.5084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8773    5.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    4.0668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1593    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.0017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7061    1.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  7 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  6  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 44 45  1  6  0  0  0
 27 46  1  0  0  0  0
 24 46  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  1  0  0  0
 20 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
   -3.9234    1.6530   -4.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    2.2550   -3.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559    1.3374   -2.1588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3411    1.7430   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    1.1640    0.2685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2853    0.6577    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590    1.5852    1.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0712    2.3747    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0695    1.5959   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4599    0.2736   -0.0179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9840    0.1413   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -0.0433    1.3457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0924   -0.5500    2.2783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7473   -1.8085    1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -0.8471    3.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8542   -0.2846    4.6836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4729   -1.7892    3.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3044    0.9056    2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390    0.2507    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8221    0.4588    0.2624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900   -0.6869    0.2746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3468   -1.3737    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.3815    0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7973    0.5344   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.3671   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -1.5431   -0.9092 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6250   -2.8752   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6766    0.5446    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3905    1.8887    0.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7802    3.2785    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753   -0.1825   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502   -1.5695   -1.3568 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1865   -2.0079   -2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.4971    0.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -1.6022   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9195   -1.0746   -1.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0009   -2.0117   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.3244   -1.5167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6392    2.6403   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5486    0.5503    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2786    0.8375   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2823   -0.8446   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986   -0.9403    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8606    0.2087    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7759   -2.5801    2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2279   -2.3004    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8168   -1.6087    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605   -1.5234    4.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4659   -1.1691    2.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.0052    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958   -2.4759    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1300   -0.4268    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309122216212D          

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  1  2  1  0  0  0  0
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  3 50  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0329717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(O2)[C@@H](C)C(O)=O)O[C@]2(O[C@@](C)(C[C@H]2C)C2CC[C@](C)(O2)C2OC(C[C@@H]2C)C2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
DANUORFCFTYTSZ-FSLWLLPNSA-N

> <FORMULA>
C40H68O11

> <MOLECULAR_WEIGHT>
724.973

> <EXACT_MASS>
724.47616301

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
81.35434630989982

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,3'S)-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid

> <JCHEM_LOGP>
6.106805654333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.107358615753686

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.070920855650006

> <JCHEM_PKA_STRONGEST_BASIC>
-3.415291260592924

> <JCHEM_POLAR_SURFACE_AREA>
142.37

> <JCHEM_REFRACTIVITY>
189.09760000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,3'S)-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.760  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.070  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.300  -5.898   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.380  -5.898   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.380  -3.231   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.760  -3.231   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.562  -0.983   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.969  -0.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.808   1.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.348   1.174   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.969   2.706   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.303   3.476   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.982   4.982   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.013   6.127   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.519   5.807   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.550   6.951   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.498   5.738   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.909   7.674   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.215   6.858   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.074   8.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.104   9.560   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.567   8.736   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.537   7.591   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.031   7.912   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.451   5.143   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.824   3.736   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.318   3.416   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.302   1.495   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.820   3.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12    7                                                       
CONECT   19    5   20                                                       
CONECT   20   19   21   48   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   47                                             
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   46                                             
CONECT   28   27                                                            
CONECT   29   27   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   43                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   38                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38   34   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   32   42                                                  
CONECT   42   41                                                            
CONECT   43   31   44                                                       
CONECT   44   43   29   45                                                  
CONECT   45   44                                                            
CONECT   46   27   24                                                       
CONECT   47   22   48                                                       
CONECT   48   47   20   49                                                  
CONECT   49   48                                                            
CONECT   50   20    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-[(3S,6R)-6-{[(2S,4R,5R,7R,9R,10R)-2-[(2S,3's)-5'-[(3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoate	Generator

Chemical Formula

C₄₀H₆₈O₁₁

Average Mass

724.9730 Da

Monoisotopic Mass

724.47616 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)C(O2)[C@@H](C)C(O)=O)O[C@]2(O[C@@](C)(C[C@H]2C)C2CC[C@](C)(O2)C2OC(C[C@@H]2C)C2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C

InChI Identifier

InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31?,32?,33?,34?,35?,37-,38-,39-,40+/m0/s1

InChI Key

DANUORFCFTYTSZ-FSLWLLPNSA-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
Streptomyces albogriseolus	LOTUS Database	35616633
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.11	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	142.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	189.1 m³·mol⁻¹	ChemAxon
Polarizability	81.35 Å³	ChemAxon
Number of Rings	6	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

57642007

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162947053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid (NP0329717)

MOL for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

3D MOL for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

3D SDF for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

3D-SDF for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

PDB for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

3D PDB for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

SMILES for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

INCHI for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

Structure for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)

3D Structure for NP0329717 ((2r)-2-[(3s,6r)-6-{[(2s,4r,5r,7r,9r,10r)-2-[(2s,3's)-5'-[(3s,5r,6r)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-3-methyloxan-2-yl]propanoic acid)