Mrv1572004261601402D          

 43 47  0  0  0  0            999 V2000
   -6.0843    2.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -3.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590    3.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7589    2.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505    1.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3437    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4505    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717    0.1350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5632   -2.6429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1252    2.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3732    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    3.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    1.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8012    0.9594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5855   -1.0252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4710   -0.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1012    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9759    4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033    2.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    1.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8455   -0.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    2.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6505    4.2035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0674    1.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    3.5538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    0.5727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -3.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421    2.1389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  9  2  0  0  0  0
 15  2  1  1  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20  7  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24 22  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  6  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28  6  1  1  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 27  1  0  0  0  0
 29  8  1  0  0  0  0
 29 13  1  6  0  0  0
 29 25  1  0  0  0  0
 19 30  1  1  0  0  0
 31 23  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36 17  1  0  0  0  0
 36 21  1  0  0  0  0
 37 20  1  0  0  0  0
 37 29  1  0  0  0  0
 38  9  1  0  0  0  0
 15 39  1  6  0  0  0
 40 17  1  0  0  0  0
 19 41  1  1  0  0  0
 20 42  1  6  0  0  0
 21 43  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM030662

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(\C)C(O)=O)C1([H])C[C@]([H])(C)[C@@]2(C)[C@@]([H])(O1)C=C1C(C(O)=O)=C(C[C@@]34CC[C@@]([H])(O3)C(C)(C)C4=O)C[C@]([H])(O)[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m0/s1

> <INCHI_KEY>
QEICCHKVLICFMW-TZAKKOPJSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.11834238914231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aR,4bS,5S,9aS)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1R,4R)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.477939230333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.728142352684983

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.120481544351647

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9993874280265285

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
135.85399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aR,4bS,5S,9aS)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1R,4R)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glycinoeclepin C

$$$$