Mrv2104 08242108372D          

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   16.6196  -14.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3166  -12.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
PHUB002048

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]C1C[C@@]2(O)OC(=O)C=C2[C@@]2([H])CC[C@@]34CC(CCC3[C@]12[H])[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O6/c1-27(15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-37)41-26-35(39)25-34-20-18-30-29(31(34)17-16-28(35)24-34)19-21-36(40)32(30)23-33(38)42-36/h22-23,27-31,39-40H,2-21,24-26H2,1H3/t27?,28?,29-,30+,31?,34+,35+,36-/m1/s1

> <INCHI_KEY>
XLKFUMHNYWPWRE-ZAPSMSBRSA-N

> <FORMULA>
C36H58O6

> <MOLECULAR_WEIGHT>
586.854

> <EXACT_MASS>
586.423339588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.384967957754317e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
71.60117059245047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
7.568239498666667

> <ALOGPS_LOGS>
-6.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.777595146202925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.270145327266114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3340597557293203

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
165.8342

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[(1S,4S,9R,12S,17R)-9,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadec-5-en-17-yl]methoxy}heptadecanal

> <JCHEM_VEBER_RULE>
0

$$$$