Mrv0541 02241219152D          

 30 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
FDB013944

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3

> <INCHI_KEY>
KWVISVAMQJWJSZ-UHFFFAOYSA-N

> <FORMULA>
C27H43NO2

> <MOLECULAR_WEIGHT>
413.6358

> <EXACT_MASS>
413.329379625

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.30636220135777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.609877547333332

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
9.5416478856025

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
121.94680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solassodine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB013944

> <GENERIC_NAME>
Solasodine

$$$$