Mrv0541 05061312012D          

 25 28  0  0  0  0            999 V2000
   -0.3026    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7555    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5467   -0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184    0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505   -0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    1.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -0.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   -2.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    0.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8147   -1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -0.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 10  9  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  2  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 24  6  1  0  0  0  0
 24 11  1  0  0  0  0
 25  8  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033817

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3

> <INCHI_KEY>
BPDHZCGFGOWILW-UHFFFAOYSA-N

> <FORMULA>
C16H20O9

> <MOLECULAR_WEIGHT>
356.3246

> <EXACT_MASS>
356.110732238

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.35848070667916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.4116249570000003

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17789390051883

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.712948988312338

> <JCHEM_PKA_STRONGEST_BASIC>
-3.466088983612128

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
76.80609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Veranisatin B

> <CAS>
153445-93-3

$$$$