Mrv0541 05061308402D          

 22 25  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
    0.4790   -3.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.1801    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
    0.7400   -1.2658    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
   -0.3081   -3.0061    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
    2.1275   -1.3591    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
    2.2343    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156   -3.5643    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
   -0.4878   -2.2009    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
  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
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 11  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3703

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CCC21CO

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O5/c1-10-4-5-16(8-18)13(6-10)22-14-12(21-11(2)19)7-15(16,3)17(14)9-20-17/h6,12-14,18H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
DFPPNUOWRKIOKO-UHFFFAOYSA-N

> <FORMULA>
C17H24O5

> <MOLECULAR_WEIGHT>
308.3695

> <EXACT_MASS>
308.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.66271527856463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.8548703419999987

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.998075005717041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7996419924993647

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
78.7407

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-10'-yl acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3703

> <NAME>
15-Deacetylcalonectrin

> <CAS>
38818-66-5

> <SYNONYMS>
15-Decalonectrin; 15-Desacetylcalonectrin; 15-O-Deacetylcalonectrin

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

$$$$