NP-MRD: Showing NP-Card for 2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid (NP0290120)

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Record Information

Version

2.0

Created at

2022-09-09 20:39:30 UTC

Updated at

2022-09-09 20:39:30 UTC

NP-MRD ID

NP0290120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

Description

2-[2-Hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-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. Based on a literature review very few articles have been published on 2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]Decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222392D          

 56 61  0  0  0  0            999 V2000
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   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
   -0.1715    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6412   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -0.2642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0002   -0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5082   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7287   -1.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7453   -1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973   -2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -2.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8764   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5793   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607    0.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    2.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725    1.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9006    0.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -0.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758   -0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    3.2704    0.0000 C   0  0  0  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
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 33  1  0  0  0  0
 10 33  1  0  0  0  0
  8 34  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 39 53  1  0  0  0  0
 53 54  1  0  0  0  0
 36 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

130135  0  0  0  0  0  0  0  0999 V2000
   -3.0860    2.9008   -3.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.6929   -2.3267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    1.5931   -2.0159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0609    1.9031   -1.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373    1.4136    0.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4030    2.4021    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0174    1.6054    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.1953    1.7928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2364   -0.4755    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -0.5402    2.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0565   -1.9532    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.1074    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -0.8759    1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7180   -1.2079    2.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.6161    0.3589 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9931    0.5209    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8794    0.6254   -0.4838 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1261   -0.0855   -0.1393 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5723    0.5583    1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249   -0.3083    1.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7030    0.4332    3.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487   -1.4554    2.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5980   -0.5903    1.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2203   -1.8156    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3831   -0.8762   -0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5694   -0.8113   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498   -2.0511   -1.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -0.0156   -1.0151 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2127   -0.4449   -2.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1201    0.1667   -1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -0.4683   -1.0616 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7103    0.5399   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807    0.0711    1.3791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    0.2461    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4714    0.6875    0.0508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7472    1.2283    0.5012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6769    1.0601    2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0577    0.7026    0.0671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1666   -0.6340    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3396   -1.2754    0.0622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8597   -2.6049   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864   -1.5392    1.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6224   -0.3725    2.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3269   -2.3828    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6663   -3.5314    2.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1063   -1.8957    2.6445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0830   -0.8799   -1.1476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4917   -0.3792   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978    0.2240   -1.9820 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.7932    1.2620   -1.0715 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9691    1.1317   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    1.3124   -1.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526    2.9657   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0572    3.2356    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0373    1.8208    2.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.2820    2.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7413   -0.8285    3.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -1.3350    2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744   -0.6080    3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -2.0687    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.6950    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -2.1362   -0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -3.0434    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -2.2406    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988   -0.5231    3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291   -1.1445    2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2939    1.3227    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3311    0.2352    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8211   -2.7395    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0191   -1.9226   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8918   -1.9465   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1456   -2.7842   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390   -2.5072   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8162   -1.4374   -2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7022    0.3805   -3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0290120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2(CCC(C)(O2)C2CCC(C)(O2)C2OC(CC2C)C2OC(C)(O)C(C)C(OC)C2C)OC(C(C)C2OC(O)(C(C)C(O)=O)C(C)C(OC)C2C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45)

> <INCHI_KEY>
LJJGQEWDYNPVSH-UHFFFAOYSA-N

> <FORMULA>
C43H74O13

> <MOLECULAR_WEIGHT>
799.052

> <EXACT_MASS>
798.512942443

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
89.04015709667976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_LOGP>
6.094860874000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.457208560255848

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.084780708817658

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544150820139382

> <JCHEM_POLAR_SURFACE_AREA>
160.83

> <JCHEM_REFRACTIVITY>
205.4290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.450  -1.897   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320   3.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.532   1.379   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.302   0.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.808   0.366   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.969   1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.445   3.362   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.475   1.577   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.102   0.170   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.633   0.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.664  -0.813   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -10.170  -0.493   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.200  -1.638   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.149  -0.424   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.560  -2.361   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.725  -3.102   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.755  -4.247   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.218  -3.422   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.742  -4.887   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.236  -5.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.188  -2.278   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.681  -2.598   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.953   1.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.620   2.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.459   4.139   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.562   2.523   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.140   2.104   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.760   2.104   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.032   0.587   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.747   1.577   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.927   2.567   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.014   0.060   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.835  -0.930   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.461  -0.466   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.300   4.771   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.070   6.105   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.300   7.438   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.760   4.771   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.990   6.105   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34   35                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   34                                             
CONECT    9    8                                                            
CONECT   10    8   11   33                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   18   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30   15   32                                                  
CONECT   32   31                                                            
CONECT   33   13   10                                                       
CONECT   34    8    5                                                       
CONECT   35    5   36                                                       
CONECT   36   35   37   55                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   53                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43   48                                             
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   41   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   39   54                                                  
CONECT   54   53                                                            
CONECT   55   36    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-[2-Hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoate	Generator

Chemical Formula

C₄₃H₇₄O₁₃

Average Mass

799.0520 Da

Monoisotopic Mass

798.51294 Da

IUPAC Name

2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolane]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2(CCC(C)(O2)C2CCC(C)(O2)C2OC(CC2C)C2OC(C)(O)C(C)C(OC)C2C)OC(C(C)C2OC(O)(C(C)C(O)=O)C(C)C(OC)C2C)C1C

InChI Identifier

InChI=1S/C43H74O13/c1-21-19-29(36-25(5)34(49-13)26(6)41(11,46)53-36)51-37(21)40(10)16-15-31(52-40)39(9)17-18-42(56-39)20-30(48-12)22(2)32(54-42)23(3)33-24(4)35(50-14)27(7)43(47,55-33)28(8)38(44)45/h21-37,46-47H,15-20H2,1-14H3,(H,44,45)

InChI Key

LJJGQEWDYNPVSH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Carbonyl group
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	6.09	ChemAxon
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.43 m³·mol⁻¹	ChemAxon
Polarizability	89.04 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

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

14424014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid (NP0290120)

MOL for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

3D MOL for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

3D SDF for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

3D-SDF for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

PDB for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

3D PDB for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

SMILES for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

INCHI for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

Structure for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)

3D Structure for NP0290120 (2-[2-hydroxy-6-(1-{2-[5'-(6-hydroxy-4-methoxy-3,5,6-trimethyloxan-2-yl)-2,3'-dimethyl-[2,2'-bioxolan]-5-yl]-9-methoxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl}ethyl)-4-methoxy-3,5-dimethyloxan-2-yl]propanoic acid)