Mrv1652305142117162D
33 38 0 0 1 0 999 V2000
5.1308 2.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2091 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 2.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6058 1.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 0.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 2.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1342 1.3240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4074 1.9726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5877 0.0267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4115 -0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2313 1.9294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9580 1.2807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2132 0.7618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4864 1.4105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8609 0.6754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6236 1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5652 -0.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 2.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 -0.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 1.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3103 1.3672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 2.6645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 -0.7084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0371 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 2.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 3 1 0 0 0 0
12 4 2 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
13 12 1 0 0 0 0
14 5 1 0 0 0 0
16 15 1 0 0 0 0
18 1 1 1 0 0 0
18 6 1 0 0 0 0
18 10 1 6 0 0 0
18 14 1 0 0 0 0
19 2 1 1 0 0 0
19 7 1 0 0 0 0
19 13 1 0 0 0 0
19 14 1 0 0 0 0
20 11 1 1 0 0 0
20 15 1 0 0 0 0
20 17 1 0 0 0 0
21 8 1 0 0 0 0
21 17 1 0 0 0 0
22 9 1 0 0 0 0
22 16 1 0 0 0 0
22 21 1 0 0 0 0
23 10 1 0 0 0 0
24 11 1 0 0 0 0
15 25 1 6 0 0 0
21 26 1 1 0 0 0
27 16 1 0 0 0 0
22 27 1 6 0 0 0
28 17 1 0 0 0 0
28 20 1 0 0 0 0
13 29 1 6 0 0 0
14 30 1 6 0 0 0
15 31 1 1 0 0 0
32 16 1 0 0 0 0
33 17 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0000844
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C12O[C@]11C[C@@]3([H])C(C[C@@]1(O)C1([H])O[C@@]1(CO)[C@@]2([H])O)=CC[C@@]1([H])[C@](C)(CO)CCC[C@]31C
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-17,23-26H,3,5-11H2,1-2H3/t13-,14-,15-,16?,17?,18-,19+,20-,21+,22+/m0/s1
> <INCHI_KEY>
OYLVOLOSQHRPLK-WRXMSMRBSA-N
> <FORMULA>
C22H32O6
> <MOLECULAR_WEIGHT>
392.492
> <EXACT_MASS>
392.21988875
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
43.033409556632606
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol
> <ALOGPS_LOGP>
1.00
> <JCHEM_LOGP>
0.11719835666666678
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.976766301283213
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.32846180178495
> <JCHEM_PKA_STRONGEST_BASIC>
-1.200649865082462
> <JCHEM_POLAR_SURFACE_AREA>
105.98
> <JCHEM_REFRACTIVITY>
100.57639999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.12e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol
> <JCHEM_VEBER_RULE>
0
$$$$