Mrv1652305152110502D
37 40 0 0 1 0 999 V2000
-1.2802 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9967 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7848 2.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0568 1.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 3.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8525 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7091 2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 0.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4795 3.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9060 3.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 1.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 2.0886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5657 2.5011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0990 3.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1609 2.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 1.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3275 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 2.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8019 1.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 2.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 1.6510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1880 2.1656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7400 2.7787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8441 4.0049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5048 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 1.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 4.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 3.3261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1381 2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9947 1.6761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 2.9505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 2.4356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
15 1 1 6 0 0 0
15 8 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 1 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 13 1 0 0 0 0
20 10 1 0 0 0 0
21 12 1 0 0 0 0
22 9 1 0 0 0 0
23 18 1 0 0 0 0
24 17 1 0 0 0 0
24 23 2 0 0 0 0
25 2 1 0 0 0 0
25 3 1 0 0 0 0
25 19 1 0 0 0 0
25 20 1 0 0 0 0
26 4 1 1 0 0 0
26 11 1 0 0 0 0
26 19 1 0 0 0 0
26 23 1 0 0 0 0
27 5 1 1 0 0 0
27 14 1 0 0 0 0
27 16 1 0 0 0 0
28 6 1 6 0 0 0
28 21 1 0 0 0 0
28 24 1 0 0 0 0
28 27 1 0 0 0 0
29 17 2 0 0 0 0
30 18 2 0 0 0 0
31 20 2 0 0 0 0
32 21 2 0 0 0 0
33 22 2 0 0 0 0
34 7 1 0 0 0 0
34 22 1 0 0 0 0
15 35 1 1 0 0 0
16 36 1 6 0 0 0
37 19 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018686
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC(=O)OC)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1([H])CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-15(8-9-22(33)34-7)16-12-21(32)28(6)24-17(29)13-19-25(2,3)20(31)10-11-26(19,4)23(24)18(30)14-27(16,28)5/h15-16,19H,8-14H2,1-7H3/t15-,16-,19?,26+,27-,28+/m1/s1
> <INCHI_KEY>
ZXYSCJISDAKHPX-BENNFSQYSA-N
> <FORMULA>
C28H38O6
> <MOLECULAR_WEIGHT>
470.606
> <EXACT_MASS>
470.266838944
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
52.558614268021145
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
4.323425488666668
> <ALOGPS_LOGS>
-5.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.547233676234498
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.91577657271087
> <JCHEM_PKA_STRONGEST_BASIC>
-6.75838544173817
> <JCHEM_POLAR_SURFACE_AREA>
94.58
> <JCHEM_REFRACTIVITY>
127.63589999999989
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R)-4-[(2S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]pentanoate
> <JCHEM_VEBER_RULE>
0
$$$$