Mrv0541 02241208462D          

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M  END
> <DATABASE_ID>
CHEM034121

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1OC2(O)CCC3(C)C4(C)C(CC5=C4NC4=C5C=CC=C4)CCC3(O)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO5/c1-23(2,30)22-19(29)14-20-26(31)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,32)33-22/h5-8,14-15,22,28,30-32H,9-13H2,1-4H3

> <INCHI_KEY>
ROIDNUNHRGMTMG-UHFFFAOYSA-N

> <FORMULA>
C27H33NO5

> <MOLECULAR_WEIGHT>
451.5546

> <EXACT_MASS>
451.235873171

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.67275265339076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,11-dihydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.204697753

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.574412248996065

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.352420642675815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.181042227103852

> <JCHEM_POLAR_SURFACE_AREA>
102.78

> <JCHEM_REFRACTIVITY>
124.7942

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,11-dihydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17(22),18,20-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
14alpha-Hydroxypaxilline

> <CAS>
157530-30-8

$$$$