Mrv0541 02241208582D          

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M  END
> <DATABASE_ID>
CHEM026842

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3

> <INCHI_KEY>
JALVTHFTYRPDMB-UHFFFAOYSA-N

> <FORMULA>
C27H45NO

> <MOLECULAR_WEIGHT>
399.6523

> <EXACT_MASS>
399.350115067

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.57321023313338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.288114703000001

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
12.437052139202105

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
120.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracosan-7-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Epidemissidine

> <CAS>
78513-80-1

> <SYNONYMS>
3-Epidemissidine; Demissidine

$$$$