Mrv1652305142122472D
42 45 0 0 1 0 999 V2000
1.1875 3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 3.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1684 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 -2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 1.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2407 1.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0810 -2.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1740 -1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 2.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7371 -0.2467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1875 2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 2.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4730 2.4860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4821 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 -0.8598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8879 -2.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8327 2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6751 0.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1231 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 0.2678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 1.0525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 2.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3868 1.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6164 3.7235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0341 1.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 -3.0422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6532 2.2947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2359 -0.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4743 2.8985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 1.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 3.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3309 3.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4298 3.3099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 -0.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
14 1 1 0 0 0 0
14 10 1 0 0 0 0
15 2 1 0 0 0 0
15 11 1 0 0 0 0
16 10 1 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 14 1 6 0 0 0
18 13 1 0 0 0 0
19 13 1 0 0 0 0
20 8 1 0 0 0 0
21 12 1 0 0 0 0
22 18 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 15 1 0 0 0 0
27 3 1 0 0 0 0
27 4 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
28 5 1 0 0 0 0
28 9 1 0 0 0 0
28 19 1 0 0 0 0
28 23 1 0 0 0 0
29 6 1 0 0 0 0
29 17 1 0 0 0 0
29 25 1 0 0 0 0
30 7 1 0 0 0 0
30 21 1 0 0 0 0
30 22 1 0 0 0 0
30 29 1 0 0 0 0
31 16 2 0 0 0 0
32 18 2 0 0 0 0
33 20 2 0 0 0 0
34 21 2 0 0 0 0
35 24 2 0 0 0 0
36 25 2 0 0 0 0
37 26 2 0 0 0 0
38 26 1 0 0 0 0
39 14 1 0 0 0 0
40 15 1 0 0 0 0
17 41 1 1 0 0 0
19 42 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0002385
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CC(=O)CC([H])(C)[C@@]1([H])CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H38O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h14-15,17,19H,8-13H2,1-7H3,(H,37,38)/t14?,15?,17-,19+,28?,29?,30?/m1/s1
> <INCHI_KEY>
AKWNYHCILPEENZ-XGWBMVNSSA-N
> <FORMULA>
C30H38O8
> <MOLECULAR_WEIGHT>
526.626
> <EXACT_MASS>
526.256668184
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
55.522097321561716
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methyl-4-oxo-6-[(7R,14R)-2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid
> <ALOGPS_LOGP>
3.52
> <JCHEM_LOGP>
4.787022682333333
> <ALOGPS_LOGS>
-4.73
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.66120534553129
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.126220832943445
> <JCHEM_PKA_STRONGEST_BASIC>
-6.988513446583705
> <JCHEM_POLAR_SURFACE_AREA>
139.71999999999997
> <JCHEM_REFRACTIVITY>
138.08149999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.78e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-oxo-6-[(7R,14R)-2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$