Schottenol ferulate
  Mrv2104 06072104242D          

 43 47  0  0  1  0            999 V2000
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   10.1980    0.0222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6960    0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3793    0.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9811    0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1709    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0684   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9676   -0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3606   -2.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4306   -2.8352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1775   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845   -1.8921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5313   -2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851   -1.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8152   -0.4773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5947   -0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7537   -3.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -2.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   -3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9791   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000635

> <DATABASE_NAME>
phytohub

> <SMILES>
CC[C@@H](CC[C@H](C)[C@@H]1CCC2C3=CCC4C[C@@H](CC[C@@]4(C)C3CC[C@@]12C)OC(=O)\C=C\C1=CC(OC)=C(O)C=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h10-11,14,17-18,23,25-26,28-30,32-34,40H,8-9,12-13,15-16,19-22,24H2,1-7H3/b18-11+/t26-,28-,29?,30+,32-,33?,34?,38+,39-/m0/s1

> <INCHI_KEY>
BGOCOVGWMXAQCQ-VYVGHQJLSA-N

> <FORMULA>
C39H58O4

> <MOLECULAR_WEIGHT>
590.889

> <EXACT_MASS>
590.433510348

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0013540887955992027

> <JCHEM_AVERAGE_POLARIZABILITY>
71.43403659891811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
9.18

> <JCHEM_LOGP>
10.41713092266667

> <ALOGPS_LOGS>
-7.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86776438324966

> <JCHEM_PKA_STRONGEST_BASIC>
-4.888802916070585

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
177.77789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,7R,9aR,11aS)-1-[(2S,5S)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$