
 Tei 9063

 65 66  0  0  0  0  0  0  0  0999 V2000
    6.0185    0.8232   -4.2526 C   0  0  0  0  0
    5.7832    0.7589   -2.7511 C   0  0  0  0  0
    6.8353    1.5218   -1.9405 C   0  0  0  0  0
    6.7777    3.0389   -2.1596 C   0  0  0  0  0
    7.7413    3.8267   -1.2466 C   0  0  0  0  0
    9.2063    3.5114   -1.5785 C   0  0  0  0  0
    7.5267    5.3543   -1.3597 C   0  0  0  0  0
    6.1377    5.8858   -0.9656 C   0  0  0  0  0
    5.7621    5.6002    0.4662 C   0  0  0  0  0
    5.3317    6.4848    1.3840 C   0  0  0  0  0
    4.9195    6.0825    2.7881 C   0  0  0  0  0
    3.3865    6.0198    2.9624 C   0  0  0  0  0
    2.9847    7.4771    3.1495 C   0  0  0  0  0
    4.0913    8.0421    4.0400 C   0  0  0  0  0
    5.2973    7.0793    3.9128 C   0  0  0  0  0
    6.5379    7.9587    3.7247 C   0  0  0  0  0
    5.9734    9.3236    3.4346 C   0  0  0  0  0
    4.6437    9.3573    3.6002 C   0  0  0  0  0
    6.9071   10.4370    3.0579 C   0  0  0  0  0
    6.2438   11.7999    2.8204 C   0  0  0  0  0
    7.2342   12.8863    2.3906 C   0  0  0  0  0
    8.2305   13.2652    3.4833 C   0  0  0  0  0
    9.0999   14.4045    3.0299 C   0  0  0  0  0
    9.7438   14.4573    1.9960 O   0  0  0  0  0
    9.1315   15.4205    3.9115 O   0  0  0  0  0
    2.6935    5.4000    1.8946 O   0  0  0  0  0
    6.1179    7.2923   -1.2051 O   0  0  0  0  0
    5.3000    0.1825   -4.7737 H   0  0  0  0  0
    7.0259    0.4791   -4.5072 H   0  0  0  0  0
    5.8932    1.8403   -4.6353 H   0  0  0  0  0
    5.8009   -0.2927   -2.4410 H   0  0  0  0  0
    4.7815    1.1400   -2.5207 H   0  0  0  0  0
    7.8274    1.1323   -2.1920 H   0  0  0  0  0
    6.6683    1.3099   -0.8771 H   0  0  0  0  0
    5.7470    3.3580   -1.9737 H   0  0  0  0  0
    7.0000    3.2770   -3.2063 H   0  0  0  0  0
    7.5727    3.5213   -0.2073 H   0  0  0  0  0
    9.4353    3.7469   -2.6234 H   0  0  0  0  0
    9.4401    2.4569   -1.4068 H   0  0  0  0  0
    9.8820    4.0963   -0.9449 H   0  0  0  0  0
    7.7372    5.6734   -2.3901 H   0  0  0  0  0
    8.2810    5.8674   -0.7463 H   0  0  0  0  0
    5.3715    5.4560   -1.6172 H   0  0  0  0  0
    5.7949    4.5496    0.7508 H   0  0  0  0  0
    5.2212    7.5329    1.1121 H   0  0  0  0  0
    5.3541    5.0995    3.0112 H   0  0  0  0  0
    3.1480    5.4566    3.8735 H   0  0  0  0  0
    1.9995    7.5587    3.6213 H   0  0  0  0  0
    2.9094    7.9969    2.1861 H   0  0  0  0  0
    3.7564    8.1067    5.0820 H   0  0  0  0  0
    5.3987    6.5061    4.8452 H   0  0  0  0  0
    7.1213    7.9989    4.6520 H   0  0  0  0  0
    7.1969    7.6034    2.9278 H   0  0  0  0  0
    4.0209   10.2337    3.4767 H   0  0  0  0  0
    7.4475   10.1425    2.1498 H   0  0  0  0  0
    7.6501   10.5304    3.8583 H   0  0  0  0  0
    5.7184   12.1274    3.7262 H   0  0  0  0  0
    5.4878   11.7015    2.0310 H   0  0  0  0  0
    6.6643   13.7798    2.1038 H   0  0  0  0  0
    7.7688   12.5632    1.4888 H   0  0  0  0  0
    8.8904   12.4319    3.7435 H   0  0  0  0  0
    7.6914   13.5582    4.3916 H   0  0  0  0  0
    9.7267   16.0784    3.4946 H   0  0  0  0  0
    2.9461    5.8539    1.0708 H   0  0  0  0  0
    6.8054    7.6842   -0.6404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8 27  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 54  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 63  1  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
M  END

>  <Chemical Name>
Tei 9063

>  <PubChem CID>
73755022

>  <Formula>
C23H38O4

>  <Molecular Weight>
378.553000

>  <IUPAC Name>
5-[(5R,6R)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC(C)CC(C=CC1C(CC2C1CC(=C2)CCCCC(=O)O)O)O

>  <Isomeric SMILES>
CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC2C1CC(=C2)CCCCC(=O)O)O)O

>  <InChI Std. ID>
InChI=1S/C23H38O4/c1-3-4-7-16(2)12-19(24)10-11-20-21-14-17(8-5-6-9-23(26)27)13-18(21)15-22(20)25/h10-11,13,16,18-22,24-25H,3-9,12,14-15H2,1-2H3,(H,26,27)/b11-10+/t16-,18?,19+,20+,21?,22+/m0/s1

>  <InChI Key>
BPNIWRLPDMCZPC-ASUUCAAFSA-N

