Mrv1652305152100332D
27 30 0 0 1 0 999 V2000
0.7339 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 0.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5321 3.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 1.0254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2028 0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9940 2.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2908 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9179 1.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8170 2.5091 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2789 1.8255 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6330 1.7090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3354 1.8724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6518 2.3343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3624 0.8788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5638 1.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7528 3.7597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 0.4002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 2.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 2.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5569 0.3419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7408 1.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 3.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 1.8838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 6 0 0 0
9 2 1 0 0 0 0
10 5 2 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 3 1 6 0 0 0
15 6 1 0 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
16 4 1 6 0 0 0
16 7 1 1 0 0 0
17 6 1 0 0 0 0
17 11 1 0 0 0 0
17 16 1 0 0 0 0
18 7 1 0 0 0 0
19 9 2 0 0 0 0
20 11 2 0 0 0 0
21 9 1 0 0 0 0
12 21 1 6 0 0 0
22 13 1 0 0 0 0
22 14 1 0 0 0 0
23 16 1 0 0 0 0
17 23 1 6 0 0 0
8 24 1 1 0 0 0
12 25 1 1 0 0 0
13 26 1 1 0 0 0
14 27 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004650
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12O[C@]1([H])[C@]([H])(OC(C)=O)[C@]([H])(C)[C@@]1(C)C[C@]3(O[C@]3(C)CO)C(=O)C=C21
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O6/c1-8-12(21-9(2)19)14-13(22-14)10-5-11(20)17(6-15(8,10)3)16(4,7-18)23-17/h5,8,12-14,18H,6-7H2,1-4H3/t8-,12+,13-,14+,15+,16+,17-/m0/s1
> <INCHI_KEY>
AVFUXCSVVLQAGL-VIEAGMIOSA-N
> <FORMULA>
C17H22O6
> <MOLECULAR_WEIGHT>
322.357
> <EXACT_MASS>
322.141638428
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
45
> <JCHEM_AVERAGE_POLARIZABILITY>
33.140637438962656
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1aR,2R,3R,3'R,3aR,5R,7bS)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxo-2,3,3a,4,6,7b-hexahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl acetate
> <ALOGPS_LOGP>
1.11
> <JCHEM_LOGP>
0.6557754949999995
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.92475178313218
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.255981181659315
> <JCHEM_PKA_STRONGEST_BASIC>
-3.120016479191409
> <JCHEM_POLAR_SURFACE_AREA>
88.66
> <JCHEM_REFRACTIVITY>
79.23749999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1aR,2R,3R,3'R,3aR,5R,7bS)-3'-(hydroxymethyl)-3,3',3a-trimethyl-6-oxo-2,3,4,7b-tetrahydro-1aH-spiro[naphtho[1,2-b]oxirene-5,2'-oxirane]-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$