Mrv0541 05061312182D          

 32 36  0  0  0  0            999 V2000
    9.0240    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    4.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1065    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    1.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1053   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305    0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793    1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2008    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    3.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6369    2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297    0.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7543    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7302    0.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3551    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189    3.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4601    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812   -0.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    3.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 16  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
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 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 10  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034141

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC5OC5CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-14(2)15(3)25(30)26(31)16(4)18-7-8-19-17-11-22(29)21-12-23-24(32-23)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-31H,7-13H2,1-6H3

> <INCHI_KEY>
WDGGOKUICSKRHH-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
51.9050418058639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.6633223563333335

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.08078619560241

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655674475871852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
125.71079999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-5-oxapentacyclo[9.7.0.0²,⁸.0⁴,⁶.0¹²,¹⁶]octadecan-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Secasterone

> <CAS>
164321-81-7

$$$$