Mrv1572004161622412D          

 26 30  0  0  0  0            999 V2000
   -1.0904    2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6761    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   -0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454   -0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490   -1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -0.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831   -0.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176    0.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178   -1.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    0.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 14  2  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 11  1  0  0  0  0
 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25  5  1  0  0  0  0
 26  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002671

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\[H])C(=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/b6-5+

> <INCHI_KEY>
LAQCZBYXNRANFU-AATRIKPKSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.781325553469266

> <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 (2E)-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>
86.61049999999999

> <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 (2E)-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

$$$$