Mrv0541 05061309222D          

 32 36  0  0  0  0            999 V2000
    5.6686    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    0.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    1.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746    0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530    1.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257    3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    2.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1196    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    0.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5483    1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709   -1.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  2  0  0  0  0
 19  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22 11  1  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29  7  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 15  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 25  1  0  0  0  0
 31 18  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015789

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3

> <INCHI_KEY>
FVWJYYTZTCVBKE-UHFFFAOYSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.7168

> <EXACT_MASS>
442.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.76480367717045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.167275324333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.849606698531858

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6518587038951263

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.68299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015789

> <GENERIC_NAME>
Betulin

$$$$