Mrv0541 05061308552D          

 31 34  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4919   -1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    1.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4436    0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -1.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  5  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 28  9  1  0  0  0  0
 28 12  1  0  0  0  0
 29 10  1  0  0  0  0
 29 22  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 14  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029977

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC12CC(OC(=O)CC(C)(C)O)C(C)=CC1OC1C(O)C(O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O9/c1-11-6-14-21(9-28-12(2)23,7-13(11)30-15(24)8-19(3,4)27)20(5)17(26)16(25)18(31-14)22(20)10-29-22/h6,13-14,16-18,25-27H,7-10H2,1-5H3

> <INCHI_KEY>
OJBCMLLFVXXDGS-UHFFFAOYSA-N

> <FORMULA>
C22H32O9

> <MOLECULAR_WEIGHT>
440.4841

> <EXACT_MASS>
440.204632622

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.87215224408184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.7368950783333321

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.415655691978078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.972604960307471

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7421130974422567

> <JCHEM_POLAR_SURFACE_AREA>
135.05

> <JCHEM_REFRACTIVITY>
106.07379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-[(acetyloxy)methyl]-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'-Hydroxy-HT2 toxin

> <CAS>
78368-54-4

$$$$