Mrv0541 05061310512D          

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    4.6673   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8094   -2.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0087   -4.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -4.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032004

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CC(=O)C4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3

> <INCHI_KEY>
HYALICAWDSDCPS-UHFFFAOYSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.09140087207663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
7.299870713666667

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.65496623723882

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6101311085305365

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
124.80689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione

> <JCHEM_VEBER_RULE>
1

> <NAME>
(24R)-Ergost-4-ene-3,6-dione

> <CAS>
85081-02-3

> <SYNONYMS>
(24S)-Ergost-4-ene-3,6-dione

$$$$