Mrv0541 02241208032D          

 33 37  0  0  0  0            999 V2000
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   -0.1176   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5460   -0.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5460   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9761   -0.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503    1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    1.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    2.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    0.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    1.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046   -2.7135    0.0000 O   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
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011851

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C1CCC2C3CC=C4CC(O)CC(O)C4(C)C3CCC12C)C1CC(C)=C(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O5/c1-15-11-24(33-26(32)20(15)14-29)16(2)21-7-8-22-19-6-5-17-12-18(30)13-25(31)28(17,4)23(19)9-10-27(21,22)3/h5,16,18-19,21-25,29-31H,6-14H2,1-4H3

> <INCHI_KEY>
FYYIHVSEGVWNCF-UHFFFAOYSA-N

> <FORMULA>
C28H42O5

> <MOLECULAR_WEIGHT>
458.6301

> <EXACT_MASS>
458.303224454

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.868717683316845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.1470268513333326

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879524765124387

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.310789354349936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7501835276836184

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
128.8126

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{3,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}ethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011851

> <GENERIC_NAME>
Pubesenolide

$$$$