Mrv0541 01101308482D          

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M  END
> <DATABASE_ID>
FDB015587

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1

> <INCHI_KEY>
BHPGRVQWTLDDQX-YJUDZGFYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.37707075769896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.70

> <JCHEM_LOGP>
14.311166713

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.5722

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015587

> <GENERIC_NAME>
alpha-Amyrin palmitate

$$$$