Mrv0541 02241208042D          

 31 34  0  0  0  0            999 V2000
   -2.5419   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -0.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708   -1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -2.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  1 24  1  0  0  0  0
 10 25  2  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 24 29  1  0  0  0  0
  2 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023495

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2OC3=C(C(O)=C4CC(O)C(C)(C)OC4=C3)C(=O)C2=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3

> <INCHI_KEY>
KCMPFWGUVNEDHW-UHFFFAOYSA-N

> <FORMULA>
C24H26O7

> <MOLECULAR_WEIGHT>
426.459

> <EXACT_MASS>
426.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.76611121377047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,3,4,6-tetrahydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.522439302333332

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.71326606587167

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.831340404916679

> <JCHEM_PKA_STRONGEST_BASIC>
-3.336304158984124

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
116.2764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mangostanol

> <CAS>
184587-72-2

$$$$