Mrv0541 02241222272D          

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M  END
> <DATABASE_ID>
YMDB00609

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22-,23+,24+,27-,28+/m1/s1

> <INCHI_KEY>
DBPZYKHQDWKORQ-MWEYQPRESA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.82519846041149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.414138804666666

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.826726067146463

> <JCHEM_PKA_STRONGEST_BASIC>
-7.412274411747466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.74629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-keto-4-methylzymosterol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00609

> <GENERIC_NAME>
3-dehydro-4-methylzymosterol

> <SYNONYMS>
(5alpha)-4-methylcholesta-8,24-dien-3-one; 3-Keto-4-methylzymosterol

$$$$