Mrv0541 02241208272D          

 33 36  0  0  0  0            999 V2000
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   -2.9924    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6391   -0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1194    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391    1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027028

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)\C=C\C(C)C1CCC2(O)C3=CC(=O)C4(O)CC(O)CCC4(C)C3(O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+

> <INCHI_KEY>
RLODFSODJNFIMP-BQYQJAHWSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.646

> <EXACT_MASS>
460.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18076622825001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.6474773343333338

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.445792113120376

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.446226557959154

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7340582031053904

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
131.03029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5,6-dimethylhept-3-en-2-yl]-1,5,7,11-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,9alpha,14alpha,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one

> <CAS>
211486-14-5

> <SYNONYMS>
(3beta,5alpha,9alpha,14beta,22E,24R)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one

$$$$