Mrv1652305152120322D
36 39 0 0 1 0 999 V2000
-0.5528 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 3.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 2.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6810 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1873 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0046 -0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3081 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 3.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5109 -0.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3701 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
14 1 1 6 0 0 0
14 7 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 13 1 0 0 0 0
18 12 1 0 0 0 0
19 9 1 0 0 0 0
20 11 1 0 0 0 0
21 8 1 0 0 0 0
22 17 1 0 0 0 0
23 16 1 0 0 0 0
23 22 2 0 0 0 0
24 2 1 0 0 0 0
24 3 1 0 0 0 0
24 18 1 0 0 0 0
24 19 1 0 0 0 0
25 4 1 1 0 0 0
25 10 1 0 0 0 0
25 18 1 0 0 0 0
25 22 1 0 0 0 0
26 5 1 1 0 0 0
26 13 1 0 0 0 0
26 15 1 0 0 0 0
27 6 1 6 0 0 0
27 20 1 0 0 0 0
27 23 1 0 0 0 0
27 26 1 0 0 0 0
28 16 2 0 0 0 0
29 17 2 0 0 0 0
30 19 2 0 0 0 0
31 20 2 0 0 0 0
32 21 2 0 0 0 0
33 21 1 0 0 0 0
14 34 1 1 0 0 0
35 15 1 0 0 0 0
18 36 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0028771
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC(O)=O)C1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)/t14-,15?,18+,25+,26-,27+/m1/s1
> <INCHI_KEY>
GLUXWRYPXYKXKV-KYNPWPKBSA-N
> <FORMULA>
C27H36O6
> <MOLECULAR_WEIGHT>
456.579
> <EXACT_MASS>
456.251188879
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
50.2566392197523
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(2S,7R,11R,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]pentanoic acid
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
4.177531432666668
> <ALOGPS_LOGS>
-4.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.917129120574227
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.18747717589689
> <JCHEM_PKA_STRONGEST_BASIC>
-7.097871150752913
> <JCHEM_POLAR_SURFACE_AREA>
105.58
> <JCHEM_REFRACTIVITY>
122.8667999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.71e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(2S,7R,11R,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]pentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$