Mrv0541 05061308552D          

 34 37  0  0  0  0            999 V2000
    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8525    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.0801    0.2979    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
    5.4436    0.4566    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
    6.2168    0.1690    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
    1.1928   -2.6211    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
    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
    2.4787    2.2701    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
    4.9454   -0.8827    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
    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
    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23  6  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  2  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 29 20  1  0  0  0  0
 30 11  1  0  0  0  0
 30 15  1  0  0  0  0
 31 12  1  0  0  0  0
 31 25  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
 33 17  1  0  0  0  0
 33 22  1  0  0  0  0
 34 18  1  0  0  0  0
 34 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029976

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)OC1C(O)C2OC3C=C(C)C(CC3(COC(C)=O)C1(C)C21CO1)OC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-7-18(27)34-21-20(29)22-25(12-31-25)23(21,6)24(11-30-15(5)26)10-16(14(4)9-17(24)33-22)32-19(28)8-13(2)3/h9,13,16-17,20-22,29H,7-8,10-12H2,1-6H3

> <INCHI_KEY>
HHSVPRXLNYVHLR-UHFFFAOYSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.5479

> <EXACT_MASS>
480.23593275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.53523081102717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
1.7199734040000014

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07229058852219

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6419800965803937

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
118.17009999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Propanoyl-HT2 toxin

> <CAS>
104903-80-2

$$$$