Mrv2104 08242108152D          

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M  END
> <DATABASE_ID>
PHUB002028

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@]1(O)C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC2=C(C=CO2)[C@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h7-8,10-11,23,26,30,32,34,40H,3-6,9,12-22,24-25,27-29H2,1-2H3/b8-7-,11-10-/t30-,32-,34+,36-,37+,38+/m1/s1

> <INCHI_KEY>
QBYRZXFGMOAYTG-QGTVDBMJSA-N

> <FORMULA>
C38H58O4

> <MOLECULAR_WEIGHT>
578.878

> <EXACT_MASS>
578.433510348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7670742821845743e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92221652477544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
9.763375703333335

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752214944221015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745392583663205

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
173.57669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,4S,12S,13R,16R,17R)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$