Mrv0541 02241209342D          

 31 36  0  0  0  0            999 V2000
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   -2.4994   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155    1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    2.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    1.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892    0.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961   -0.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9692   -1.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5556   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 25  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027354

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=C2C3CC=C4C5C(OC6OCC(O)(C4O)C(=O)C56O)C3(C)CCC2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-12(2)13-7-8-22(3)9-10-23(4)15(16(13)22)6-5-14-17-19(23)31-21-25(17,29)20(27)24(28,11-30-21)18(14)26/h5,12,15,17-19,21,26,28-29H,6-11H2,1-4H3

> <INCHI_KEY>
YHVXQLPNJVSDTP-UHFFFAOYSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.5339

> <EXACT_MASS>
430.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59539896225468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
18,20,22-trihydroxy-9,12-dimethyl-6-(propan-2-yl)-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.208893878333332

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.50774257854428

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775137580469929

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5927347046217344

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
113.87549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18,20,22-trihydroxy-6-isopropyl-9,12-dimethyl-14,16-dioxahexacyclo[16.3.1.0⁴,¹².0⁵,⁹.0¹³,²¹.0¹⁵,²⁰]docosa-1,5-dien-19-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Antibiotic CJ 15544

$$$$