Mrv1652305152115542D
29 31 0 0 1 0 999 V2000
1.7358 1.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8459 0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1028 0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -1.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 1.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2747 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6713 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7732 0.3929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 -0.9051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4574 -0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4493 0.3489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5956 0.3281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0864 1.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3221 -2.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 -1.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0200 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6552 -0.5619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 1.7998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 0.3282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3225 -1.2208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -0.1767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 6 1 0 0 0 0
11 1 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 8 2 0 0 0 0
15 4 1 0 0 0 0
15 12 1 0 0 0 0
16 11 1 6 0 0 0
17 14 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 2 1 1 0 0 0
19 5 1 0 0 0 0
19 6 1 0 0 0 0
19 13 1 0 0 0 0
20 3 1 6 0 0 0
20 7 1 0 0 0 0
20 14 1 0 0 0 0
20 16 1 0 0 0 0
21 9 1 0 0 0 0
22 10 1 0 0 0 0
23 15 2 0 0 0 0
17 24 1 6 0 0 0
18 25 1 6 0 0 0
26 11 1 0 0 0 0
16 27 1 1 0 0 0
17 28 1 1 0 0 0
18 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0024049
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CO)[C@@]1([H])[C@]([H])(O)[C@@]([H])(O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-11(9-21)16-18(25)17(24)14-8-13-12(10-22)15(23)4-5-19(13,2)6-7-20(14,16)3/h8,11,16-18,21-22,24-25H,4-7,9-10H2,1-3H3/t11?,16-,17-,18-,19-,20-/m0/s1
> <INCHI_KEY>
XZPHWDDYNZKGQF-WBACSBQKSA-N
> <FORMULA>
C20H30O5
> <MOLECULAR_WEIGHT>
350.455
> <EXACT_MASS>
350.209324066
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
38.529246967669465
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,8aR,10aR)-2,3-dihydroxy-5-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-8a,10a-dimethyl-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-6-one
> <ALOGPS_LOGP>
1.01
> <JCHEM_LOGP>
0.18267428799999977
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.560368103522556
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37958957190465
> <JCHEM_PKA_STRONGEST_BASIC>
-2.595219387407594
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
96.34999999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,8aR,10aR)-2,3-dihydroxy-5-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-8a,10a-dimethyl-1H,2H,3H,7H,8H,9H,10H-cyclohexa[f]azulen-6-one
> <JCHEM_VEBER_RULE>
0
$$$$