Mrv1652305152118222D
29 32 0 0 1 0 999 V2000
6.1743 -1.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9676 -2.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 -1.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5878 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 -1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 0.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9081 -0.9256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3937 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 -0.0745 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2120 -0.1586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5764 0.3674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1271 0.2635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2316 -0.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0847 -0.8736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4260 0.8306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0111 0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6284 1.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 1.0778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7295 -0.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 0.7484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 0.6465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5244 -0.4559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -0.5612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
11 9 1 0 0 0 0
12 5 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 6 0 0 0
14 11 2 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 15 1 0 0 0 0
19 3 1 1 0 0 0
19 6 1 0 0 0 0
19 7 1 0 0 0 0
19 14 1 0 0 0 0
20 4 1 6 0 0 0
20 8 1 0 0 0 0
20 13 1 0 0 0 0
20 15 1 0 0 0 0
21 12 2 0 0 0 0
16 22 1 6 0 0 0
17 23 1 1 0 0 0
24 9 1 0 0 0 0
24 18 1 0 0 0 0
13 25 1 1 0 0 0
15 26 1 6 0 0 0
16 27 1 1 0 0 0
17 28 1 1 0 0 0
18 29 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026713
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)[C@@]([H])(O)[C@]2([H])[C@@]3([H])OCC4=C3[C@@](C)(CCC4=O)CC[C@]2(C)[C@@]1([H])C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-10(2)13-16(22)17(23)15-18-14-11(9-24-18)12(21)5-6-19(14,3)7-8-20(13,15)4/h10,13,15-18,22-23H,5-9H2,1-4H3/t13-,15+,16+,17-,18-,19-,20+/m0/s1
> <INCHI_KEY>
GKUCSSBQVHTTCY-OVGJJSINSA-N
> <FORMULA>
C20H30O4
> <MOLECULAR_WEIGHT>
334.456
> <EXACT_MASS>
334.214409446
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
37.0441878406624
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,3S,4R,5R,6R,9R)-3,4-dihydroxy-6,9-dimethyl-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-en-12-one
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
1.841474158333333
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.010856700821623
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.581757631725186
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2690768170766926
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
91.63189999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.48e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5R,6R,9R)-3,4-dihydroxy-5-isopropyl-6,9-dimethyl-15-oxatetracyclo[7.6.1.0^{2,6}.0^{13,16}]hexadec-13(16)-en-12-one
> <JCHEM_VEBER_RULE>
0
$$$$