Mrv0541 09061400482D          

 26 29  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 21 12  2  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  1  0  0  0  0
 24 19  1  0  0  0  0
 25 12  1  0  0  0  0
 25 15  1  0  0  0  0
 26 13  1  0  0  0  0
 26 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3705

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C11CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
AUGQEEXBDZWUJY-UHFFFAOYSA-N

> <FORMULA>
C19H26O7

> <MOLECULAR_WEIGHT>
366.4055

> <EXACT_MASS>
366.167853186

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.393128733340575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-2'-ylmethyl acetate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.3769996053333339

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072307128184754

> <JCHEM_PKA_STRONGEST_BASIC>
-3.641972862131988

> <JCHEM_POLAR_SURFACE_AREA>
94.59000000000002

> <JCHEM_REFRACTIVITY>
89.0997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetoxyscirpenol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3705

> <NAME>
Diacetoxyscirpenol

> <CAS>
2270-40-8

> <SYNONYMS>
4, 15-Diacetoxyscirpen-3-ol; 4,15-Di-O-acetylscirpenol; 4,15-Diacetoxyscirp-9-en-3-ol; 4,15-Diacetoxyscirpen-3-ol; 4,15-Diacetoxyscirpenol; 4alpha-hydroxy-12,13-epoxytrichothec-9-ene; ANG 66; Anguidin; Anguidine; Anguidine analog diacetoxyscirpenol; Diazetoxyskirpenol; NSC 141537; Scirp-9-ene-3alpha,4beta,15-triol, 4,15-diacetate; Scirpenetriol 4,15-diacetate; Trichothec-9-ene-3,4,15-triol, 12,13-epoxy-, 4,15-diacetate

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

$$$$