Mrv1652305152103032D
31 32 0 0 1 0 999 V2000
0.1914 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3164 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -4.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4914 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4914 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 4 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
13 8 1 0 0 0 0
12 14 1 4 0 0 0
16 1 1 0 0 0 0
16 9 2 0 0 0 0
16 11 1 0 0 0 0
17 2 1 0 0 0 0
17 10 1 0 0 0 0
17 12 2 0 0 0 0
18 3 1 0 0 0 0
18 15 2 0 0 0 0
19 4 1 0 0 0 0
20 15 1 0 0 0 0
21 18 1 0 0 0 0
22 21 1 0 0 0 0
23 5 1 0 0 0 0
23 6 1 0 0 0 0
23 13 1 0 0 0 0
24 14 1 1 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
25 19 2 0 0 0 0
26 20 2 0 0 0 0
27 23 1 0 0 0 0
28 19 1 0 0 0 0
21 28 1 6 0 0 0
29 22 1 0 0 0 0
29 24 1 0 0 0 0
21 30 1 1 0 0 0
22 31 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0008110
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12O[C@@]1(CC=C(C)CCC=C(C)CCCC(C)(C)O)C(=O)C=C(C)[C@@]2([H])OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H36O5/c1-16(11-8-13-23(5,6)27)9-7-10-17(2)12-14-24-20(26)15-18(3)21(22(24)29-24)28-19(4)25/h9,12,15,21-22,27H,7-8,10-11,13-14H2,1-6H3/t21-,22-,24+/m1/s1
> <INCHI_KEY>
UDCFQVYVEMPFKM-AKFKNWHVSA-N
> <FORMULA>
C24H36O5
> <MOLECULAR_WEIGHT>
404.547
> <EXACT_MASS>
404.256274259
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
46.493565828874225
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,6R)-6-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
4.447000906333334
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.60781345467095
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.009511589710836
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2203861047370124
> <JCHEM_POLAR_SURFACE_AREA>
76.13000000000001
> <JCHEM_REFRACTIVITY>
115.75449999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6R)-6-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-3-methyl-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$