Mrv2104 08242108492D          

 46 50  0  0  1  0            999 V2000
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   10.8842  -10.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3358   -9.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088  -10.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9879   -9.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1728  -11.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321   -7.9297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2750   -8.2884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8499   -8.3938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9107   -9.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -6.5917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9236   -7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4558   -7.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -7.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0147   -8.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861   -7.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6836   -5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1723   -5.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8868   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6013   -5.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8370   -4.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548   -6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187   -5.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -8.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7296   -6.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3512   -5.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0302   -5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7447   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4591   -5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1736   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8881   -5.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6026   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6026   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3170   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0315   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7460   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4604   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8894   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6039   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3183   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0328   -3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7473   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7473   -4.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
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  4  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  1  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14  8  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 16  1  6  0  0  0
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M  END
> <DATABASE_ID>
PHUB002052

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC[C@@]34CC(CCC3[C@]1([H])[C@H](O)C=C1OC(=O)C=C21)[C@@](O)(COC(C)CCC\C=C\C\C=C/CCCCCCCCC=O)C4

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O6/c1-28(17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22-39)43-27-38(42)26-37-21-20-30-31-23-35(41)44-34(31)24-33(40)36(30)32(37)19-18-29(38)25-37/h3,5,9,11,22-24,28-30,32-33,36,40,42H,2,4,6-8,10,12-21,25-27H2,1H3/b5-3-,11-9+/t28?,29?,30-,32?,33-,36-,37+,38+/m1/s1

> <INCHI_KEY>
VSDITDSJXKJBKO-KBBBHREUSA-N

> <FORMULA>
C38H56O6

> <MOLECULAR_WEIGHT>
608.86

> <EXACT_MASS>
608.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.433444549980303e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
72.21346006430196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z,13E)-18-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}nonadeca-10,13-dienal

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
6.6668050830000025

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.508531523366583

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.687303030465715

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0526103854077062

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
178.62360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z,13E)-18-{[(1S,4S,11S,12S,17R)-11,17-dihydroxy-7-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5,9-dien-17-yl]methoxy}nonadeca-10,13-dienal

> <JCHEM_VEBER_RULE>
0

$$$$