Mrv0541 02241212002D          

 36 40  0  0  0  0            999 V2000
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   -3.6066   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -3.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -3.4276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1783   -0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.7774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592    2.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    0.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 22  1  0  0  0  0
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 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
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 17 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028398

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C)C(=O)OC(C1)C(C)(O)C1(O)CCC2(O)C3CC(Cl)C4(O)CC=CC(=O)C4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3

> <INCHI_KEY>
DSFWZSDSZFDOMA-UHFFFAOYSA-N

> <FORMULA>
C28H39ClO7

> <MOLECULAR_WEIGHT>
523.058

> <EXACT_MASS>
522.238431309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.23850702339567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-{8-chloro-7,11,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.8864990566666657

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.252930699270312

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.601932994422036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2001338502441907

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
134.97289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-{8-chloro-7,11,14-trihydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-14-yl}-1-hydroxyethyl)-3,4-dimethyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Deoxyphysalolactone

> <CAS>
78286-00-7

$$$$