Mrv2104 08242108402D          

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   16.5221  -11.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0434  -11.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8612  -13.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251  -12.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5576  -12.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5221  -10.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8103  -11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.2392  -11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9537  -11.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
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M  END
> <DATABASE_ID>
PHUB002050

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C[C@@]1(O)OC(=O)C=C21)[C@@](O)(COC(C)CCCCCCCCCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O7/c1-26(15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-37)42-25-35(40)24-34-19-18-28-30-21-32(39)43-36(30,41)23-31(38)33(28)29(34)17-16-27(35)22-34/h20-21,26-29,31,33,38,40-41H,2-19,22-25H2,1H3/t26?,27?,28-,29?,31-,33-,34+,35+,36-/m1/s1

> <INCHI_KEY>
RDRCNMSYNMOQSU-AEEXCMIYSA-N

> <FORMULA>
C36H58O7

> <MOLECULAR_WEIGHT>
602.853

> <EXACT_MASS>
602.418254208

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.532780910087032e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
72.36712986826191

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-{[(1S,4S,9R,11R,12S,17R)-9,11,17-trihydroxy-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>
6.18

> <JCHEM_LOGP>
6.625725543666668

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.74164398894876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.186178276478044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9153531052950656

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
166.8591

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-{[(1S,4S,9R,11R,12S,17R)-9,11,17-trihydroxy-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

$$$$