Mrv1652306222023522D
26 30 0 0 0 0 999 V2000
0.2001 0.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7611 -0.9076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 2.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1138 0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0154 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7132 0.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 1.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4178 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9425 0.7616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8060 1.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 -0.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0215 0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7674 0.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0153 0.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 -0.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 1.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3846 0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0958 1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 -0.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -0.7606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1441 -1.2383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3152 1.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 1.2655 0.0000 O 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
10 1 2 0 0 0 0
10 7 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
17 2 1 0 0 0 0
17 12 1 0 0 0 0
17 14 1 0 0 0 0
17 16 1 0 0 0 0
18 5 1 0 0 0 0
18 9 1 0 0 0 0
18 11 1 0 0 0 0
18 14 1 0 0 0 0
19 7 1 0 0 0 0
19 8 1 0 0 0 0
19 11 1 0 0 0 0
19 13 1 0 0 0 0
20 6 1 0 0 0 0
20 8 1 0 0 0 0
20 10 1 0 0 0 0
21 12 1 0 0 0 0
22 15 2 0 0 0 0
23 15 1 0 0 0 0
24 16 2 0 0 0 0
25 20 1 0 0 0 0
26 9 1 0 0 0 0
26 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0053288
> <DATABASE_NAME>
MIME
> <SMILES>
CC12C3C(C(O)=O)C45CC(=C)C(O)(C4)CCC5C3(CCC1O)COC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)
> <INCHI_KEY>
GAQSCLQIDHHPEE-UHFFFAOYSA-N
> <FORMULA>
C20H26O6
> <MOLECULAR_WEIGHT>
362.4168
> <EXACT_MASS>
362.172938564
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
37.22892458323153
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <ALOGPS_LOGP>
0.46
> <JCHEM_LOGP>
0.579595748666666
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.453688965787581
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.246711152826593
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9048824169630426
> <JCHEM_POLAR_SURFACE_AREA>
104.06
> <JCHEM_REFRACTIVITY>
90.32859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.99e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,17-dihydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$