Mrv0541 05061308342D          

 34 38  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
    1.1372    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.1506    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
    2.6257   -0.0198    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
   -0.5371   -3.9523    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
    0.2454   -3.6909    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
    0.8631   -4.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -3.9764    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
    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
    1.1928   -2.6211    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
   -0.7019   -4.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -5.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -4.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -2.9067    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
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    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6113   -0.9304    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  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
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 22  5  1  0  0  0  0
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 22 21  1  0  0  0  0
 23  9  1  0  0  0  0
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 31  9  1  0  0  0  0
 31 23  1  0  0  0  0
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 33 13  1  0  0  0  0
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 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029491

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC3OC(CO)C(O)C(O)C3O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O11/c1-10-4-5-22(8-30-11(2)25)13(6-10)33-19-17(29)18(21(22,3)23(19)9-31-23)34-20-16(28)15(27)14(26)12(7-24)32-20/h6,12-20,24,26-29H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
HUIYHYRPRGTYKA-UHFFFAOYSA-N

> <FORMULA>
C23H34O11

> <MOLECULAR_WEIGHT>
486.5095

> <EXACT_MASS>
486.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99252416990809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.8349614506666665

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.89459378261919

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.156627413121203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835559523428

> <JCHEM_POLAR_SURFACE_AREA>
167.67

> <JCHEM_REFRACTIVITY>
112.36149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10'-hydroxy-1',5'-dimethyl-11'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Acetoxyscirpene-3,4-diol 4-O-a-D-glucopyranoside

> <CAS>
99124-45-5

$$$$