Mrv0541 02241212302D          

 24 28  0  0  0  0            999 V2000
    2.2632   -4.5234    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
    1.1928   -2.6211    0.0000 C   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
    1.3576   -1.8128    0.0000 O   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
    0.1197   -1.6427    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
    0.4999   -0.1173    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
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.3552    0.0000 C   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
    2.9001   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.2385    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
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 12 21  1  0  0  0  0
 11 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3702

> <DATABASE_NAME>
t3db

> <SMILES>
CC=CC(=O)OC1CC2OC3C=C(C)C4OC4C3(C)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-5-6-14(20)23-12-8-13-19(9-21-19)18(12,4)17(3)11(22-13)7-10(2)15-16(17)24-15/h5-7,11-13,15-16H,8-9H2,1-4H3

> <INCHI_KEY>
LAQCZBYXNRANFU-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.74854116340377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',6'-trimethyl-4',9'-dioxaspiro[oxirane-2,13'-tetracyclo[8.2.1.0²,⁸.0³,⁵]tridecan]-6'-en-12'-yl but-2-enoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2950977259999985

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7510854219665526

> <JCHEM_POLAR_SURFACE_AREA>
60.59

> <JCHEM_REFRACTIVITY>
86.6105

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',6'-trimethyl-4',9'-dioxaspiro[oxirane-2,13'-tetracyclo[8.2.1.0²,⁸.0³,⁵]tridecan]-6'-en-12'-yl but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3702

> <NAME>
Crotocin

> <CAS>
21284-11-7

> <SYNONYMS>
4-Isocrotonyloxy-7,8-epoxyscirp-9-ene; Antibiotic T

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

$$$$