Mrv0541 02241219492D          

 27 30  0  0  0  0            999 V2000
    0.0002   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7213   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647   -0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4978   -0.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309    2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -0.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -1.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    0.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972   -0.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030512

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1(O)CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O7/c1-10(2)17(24)8-12(21)15(4)9-19(26)16(17,5)14(23)20(27-19)13(22)11(3)6-7-18(15,20)25/h10-11,13,22,24-26H,6-9H2,1-5H3

> <INCHI_KEY>
IJPNDQQOKFKBRG-UHFFFAOYSA-N

> <FORMULA>
C20H30O7

> <MOLECULAR_WEIGHT>
382.448

> <EXACT_MASS>
382.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29269449823838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,9,11-tetrahydroxy-1,5,10-trimethyl-11-(propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.3327330009999998

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.771374840742965

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.32596618837335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3820035971201587

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
94.14809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9,11-tetrahydroxy-11-isopropyl-1,5,10-trimethyl-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadecane-13,15-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinncassiol C3

> <CAS>
64979-94-8

$$$$