Mrv0541 05061308542D          

 24 27  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
    1.8104   -3.1681    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
    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
    1.1928   -2.6211    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
    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
    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
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    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
   -0.4878   -2.2009    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
    1.3576   -1.8128    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
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
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 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029973

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3

> <INCHI_KEY>
CSYVMZMEBKUDRQ-UHFFFAOYSA-N

> <FORMULA>
C17H24O7

> <MOLECULAR_WEIGHT>
340.3683

> <EXACT_MASS>
340.152203122

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0240599092183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.2949368719999996

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.455650026477024

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.054114547434708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036265820139272

> <JCHEM_POLAR_SURFACE_AREA>
108.75000000000001

> <JCHEM_REFRACTIVITY>
81.4637

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Deacetylneosolaniol

> <CAS>
76348-84-0

$$$$