Mrv2104 08242108302D          

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   21.4267  -13.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5921  -12.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002046

> <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)CCCCCCCCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-26(14-12-10-8-6-4-2-3-5-7-9-11-13-21-36)40-25-34(38)24-33-19-17-29-28(30(33)16-15-27(34)23-33)18-20-35(39)31(29)22-32(37)41-35/h21-22,26-30,38-39H,2-20,23-25H2,1H3/t26?,27?,28-,29+,30?,33+,34+,35-/m1/s1

> <INCHI_KEY>
JONCHSJGLDZBNS-JVCQSHISSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.827

> <EXACT_MASS>
572.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.384967957754317e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
69.44466177102221

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{[(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}hexadecanal

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.123670833666669

> <ALOGPS_LOGS>
-6.45

> <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>
161.2332

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{[(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}hexadecanal

> <JCHEM_VEBER_RULE>
0

$$$$