Mrv1652305152103552D
35 36 0 0 0 0 999 V2000
-2.3914 -6.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4065 -3.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0974 -3.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1829 -0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1032 -1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 -4.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 -5.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -4.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8815 -4.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 -2.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -2.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9605 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -5.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5995 -3.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8511 -3.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 -0.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -1.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5655 -3.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1432 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2827 -1.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4684 -1.6584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -3.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3147 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5157 -1.0247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2461 -0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -6.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 -1.7710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1346 -2.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
9 7 1 0 0 0 0
12 11 1 0 0 0 0
13 10 1 0 0 0 0
15 14 1 0 0 0 0
17 1 1 0 0 0 0
17 8 2 0 0 0 0
17 10 1 0 0 0 0
18 2 1 0 0 0 0
18 9 1 0 0 0 0
18 14 2 0 0 0 0
19 3 1 0 0 0 0
19 11 2 0 0 0 0
20 4 1 0 0 0 0
20 16 1 0 0 0 0
21 5 1 0 0 0 0
22 12 1 0 0 0 0
23 13 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 6 1 0 0 0 0
27 15 1 0 0 0 0
27 22 1 0 0 0 0
27 26 1 0 0 0 0
28 21 2 0 0 0 0
29 23 1 0 0 0 0
30 25 1 0 0 0 0
31 26 2 0 0 0 0
32 16 1 0 0 0 0
32 21 1 0 0 0 0
33 8 1 0 0 0 0
34 11 1 0 0 0 0
35 14 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0009393
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C(C)\CCC(O)\C(C)=C([H])/CC2C(C(C)COC(C)=O)=C(O)C(=O)C2(C)C\C([H])=C(C)/CC1
> <INCHI_IDENTIFIER>
InChI=1S/C27H40O5/c1-17-8-7-9-18(2)14-15-27(6)22(12-11-19(3)23(29)13-10-17)24(25(30)26(27)31)20(4)16-32-21(5)28/h8,11,14,20,22-23,29-30H,7,9-10,12-13,15-16H2,1-6H3/b17-8-,18-14-,19-11-
> <INCHI_KEY>
VRGWBRLULZUWAJ-JFRLOPJASA-N
> <FORMULA>
C27H40O5
> <MOLECULAR_WEIGHT>
444.612
> <EXACT_MASS>
444.287574388
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
51.39241975061874
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2,13-dihydroxy-3a,6,10,14-tetramethyl-3-oxo-3H,3aH,4H,7H,8H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl}propyl acetate
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
4.806197831666666
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.359958158723003
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.12702250637631
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3291523836746122
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
131.28609999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.69e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2,13-dihydroxy-3a,6,10,14-tetramethyl-3-oxo-4H,7H,8H,11H,12H,13H,16H,16aH-cyclopenta[15]annulen-1-yl}propyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$