Mrv0541 05061311162D          

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   17.2961   31.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8227   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9661   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3950   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1095   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8239   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5384   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2529   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9674   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6818   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3963   17.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3010   25.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9654   26.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8161   24.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1108   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4503   27.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1516   24.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1108   18.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5397   21.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5397   18.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9216   22.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032932

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C\CCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-32(44-36)21-18-16-17-20-31(38)28-30-27-29(2)43-37(30)42/h14-15,27,29,31-36,38-41H,3-13,16-26,28H2,1-2H3/b15-14+

> <INCHI_KEY>
LFIZQGRMDGWRQH-CCEZHUSRSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.9157

> <EXACT_MASS>
622.480854466

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
77.65526096932297

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroxy-7-{5-[(8E)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl}heptyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.233470311333335

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.255390135762887

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.69106604824016

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722022876858394

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
179.66179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-7-{5-[(8E)-1,4,5-trihydroxyhenicos-8-en-1-yl]oxolan-2-yl}heptyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Gigantetronenin

> <CAS>
145403-31-2

$$$$