Lasalocid A
C34H54O8
25999-31-9 Copyright (C) 2025 ACS
 44 46  0  0  1  0  0  0  0  0999 V2000
   17.7752    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8701    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.1815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0033    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    4.1815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0033    1.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    6.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6696    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    4.1815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3358    1.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271    6.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9339    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0783    1.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1923    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1488    3.1511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8152    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8287    4.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6706    3.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2971    4.8184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6135    3.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8278    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8271    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2557    1.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2550    3.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4692    2.4731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0010    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7655    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8905    4.9868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 26  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 37  1  0  0  0  0
 30 16  1  1  0  0  0
 34 17  1  6  0  0  0
 18 19  1  0  0  0  0
 36 18  1  6  0  0  0
 36 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 44  1  6  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <cas.rn>
25999-31-9

> <ca.index.name>
Benzoic acid, 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyltetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]tetrahydro-3-methyl-2-furanyl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methyl-

> <molecular.formula>
C34H54O8

> <smiles.canonical>
O=C(O)C1=C(O)C(=CC=C1CCC(C)C(O)C(C(=O)C(CC)C2OC(CC)(CC2C)C3OC(C)C(O)(CC)CC3)C)C

> <smiles.isomeric>
C(C)[C@@]1(O[C@]([C@H](C([C@H]([C@H]([C@@H](CCC2=C(C(O)=O)C(O)=C(C)C=C2)C)O)C)=O)CC)([C@@H](C)C1)[H])[C@@]3(O[C@@H](C)[C@](CC)(O)CC3)[H]

> <molecular.weight>
590.79

> <melting.point.experimental>
110-114 °C

> <boiling.point.predicted>
735.684±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.119±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.152±0.39    Most Acidic Temp: 25 °C

$$$$
