Mrv0541 05061312182D          

 32 37  0  0  0  0            999 V2000
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   -0.2894   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    1.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034122

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1OC2(O)CCC3(C)C(CCC4CC5=C(NC6=CC=CC=C56)C34C)C2=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,14-15,18,23,28,30-31H,9-13H2,1-4H3

> <INCHI_KEY>
JFVYPWSFDLYZKB-UHFFFAOYSA-N

> <FORMULA>
C27H33NO4

> <MOLECULAR_WEIGHT>
435.5552

> <EXACT_MASS>
435.240958549

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.82473939442795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-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),17,19,21-pentaen-8-one

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.208090058

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.133810312356722

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426335350601281

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1810401019733003

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
123.42009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-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),17,19,21-pentaen-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
14alpha-Hydroxy-4beta-deoxypaxilline

> <CAS>
157530-29-5

$$$$