Mrv1652305152101242D
34 37 0 0 1 0 999 V2000
-2.9405 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8835 2.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 2.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 2.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8861 0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6025 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 0.1676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3262 1.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7235 1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 0.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0617 0.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9747 1.2232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5626 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -0.3424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8819 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 0.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0726 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5070 1.6353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7773 1.2715 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5455 -1.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5203 -1.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 1.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -0.3622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 1.6565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 0.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9664 0.4519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 0.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 8 2 0 0 0 0
15 3 1 0 0 0 0
15 9 2 0 0 0 0
16 4 1 1 0 0 0
16 10 1 0 0 0 0
17 8 1 6 0 0 0
17 10 1 0 0 0 0
18 12 1 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
20 11 1 0 0 0 0
20 19 1 0 0 0 0
21 9 1 0 0 0 0
22 11 1 0 0 0 0
23 18 1 0 0 0 0
23 19 2 0 0 0 0
23 21 1 0 0 0 0
24 5 1 1 0 0 0
24 6 1 0 0 0 0
24 12 1 0 0 0 0
24 22 1 0 0 0 0
25 7 1 0 0 0 0
25 16 1 0 0 0 0
25 22 1 0 0 0 0
26 13 1 0 0 0 0
20 27 1 6 0 0 0
28 21 2 0 0 0 0
29 17 1 0 0 0 0
25 29 1 6 0 0 0
16 30 1 6 0 0 0
17 31 1 1 0 0 0
18 32 1 1 0 0 0
20 33 1 6 0 0 0
22 34 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006040
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C[C@]([H])(C)[C@]2(CC[C@]3(C)C[C@]4([H])C(C)=CC(=O)\C4=C(CO)\[C@@]([H])(O)C[C@@]23[H])O1)C=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-14(2)8-17-10-16(4)25(29-17)7-6-24(5)12-18-15(3)9-21(28)23(18)19(13-26)20(27)11-22(24)25/h8-9,16-18,20,22,26-27H,6-7,10-13H2,1-5H3/b23-19+/t16-,17-,18+,20-,22+,24+,25-/m0/s1
> <INCHI_KEY>
LFYREHKMIHWZQF-NULHPQIKSA-N
> <FORMULA>
C25H36O4
> <MOLECULAR_WEIGHT>
400.559
> <EXACT_MASS>
400.261359639
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
65
> <JCHEM_AVERAGE_POLARIZABILITY>
46.18025314230008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1'R,2S,3S,3'R,5R,7'R,9'S)-9'-hydroxy-10'-(hydroxymethyl)-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)spiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecane]-10',13'-dien-12'-one
> <ALOGPS_LOGP>
2.89
> <JCHEM_LOGP>
3.316373189666666
> <ALOGPS_LOGS>
-4.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.21593666354929
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.364898905156569
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7890608129334336
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
116.60009999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3S,3'R,5R,7'R,9'S)-9'-hydroxy-10'-(hydroxymethyl)-3,3',14'-trimethyl-5-(2-methylprop-1-en-1-yl)spiro[oxolane-2,6'-tricyclo[9.3.0.0^{3,7}]tetradecane]-10',13'-dien-12'-one
> <JCHEM_VEBER_RULE>
0
$$$$