227
  Mrv0541 02231214322D          

 30 32  0  0  1  0            999 V2000
    3.0790    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313   -2.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5309    1.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.2827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2785    1.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    2.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6500    2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -2.0457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9217   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    1.0352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
 22  3  1  6  0  0  0
  4 23  2  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 30  1  6  0  0  0
  7  9  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  6  0  0  0
 10 14  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 19 15  1  1  0  0  0
 16 17  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4787

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)OC(=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

> <INCHI_KEY>
PCZOHLXUXFIOCF-BXMDZJJMSA-N

> <FORMULA>
C24H36O5

> <MOLECULAR_WEIGHT>
404.5396

> <EXACT_MASS>
404.256274262

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.112664928862706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.9021869143333325

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8361812244930835

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
113.18239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lovastatin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4787

> <NAME>
Lovastatin

> <CAS>
75330-75-5

> <SYNONYMS>
(1S,3R,7S,8S,8AR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-(2-(2R,4R)-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl)-1-naphthalenyl (S)-2-methyl-butyrate; 2beta,6alpha-Dimethyl-8alpha-(2-methyl-1-oxobutoxy)-mevinic acid lactone; 6 alpha-Methylcompactin; 6-alpha-methylcompactin; 6alpha-Methylcompactin; 6α-methylcompactin; Altocor; Altoprev; LOVASTATIN; Lovastatina; Lovastatine; Lovastatinum; Mevacor; Mevinolin; MK-803; ML-530b

> <TYPES>
Organic Compound; Ether; Ester; Drug; Anticholesteremic Agent; Hydroxymethylglutaryl-CoA Reductase Inhibitor; Metabolite; Synthetic Compound

$$$$