Mrv1652305152118222D
30 32 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
0.5174 1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9887 -1.9513 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
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
0.4209 -1.3529 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
3.9255 -2.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3813 -1.5454 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
0.9507 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
7 6 1 0 0 0 0
9 8 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
15 14 2 0 0 0 0
16 10 2 0 0 0 0
17 6 1 0 0 0 0
17 14 1 0 0 0 0
18 12 1 6 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 4 1 1 0 0 0
21 7 1 0 0 0 0
21 8 1 0 0 0 0
21 15 1 0 0 0 0
22 5 1 6 0 0 0
22 9 1 0 0 0 0
22 16 1 0 0 0 0
22 18 1 0 0 0 0
23 11 1 0 0 0 0
24 13 2 0 0 0 0
25 17 2 0 0 0 0
19 26 1 6 0 0 0
27 13 1 0 0 0 0
20 27 1 6 0 0 0
18 28 1 1 0 0 0
19 29 1 1 0 0 0
20 30 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026717
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@]2(C)[C@@]([H])(C(C)C)[C@]1([H])OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-12(2)18-20(27-13(3)24)19(26)16-10-15-14(11-23)17(25)6-7-21(15,4)8-9-22(16,18)5/h10,12,18-20,23,26H,6-9,11H2,1-5H3/t18-,19-,20-,21-,22-/m0/s1
> <INCHI_KEY>
BEMZAUOOVKSYLX-YFNVTMOMSA-N
> <FORMULA>
C22H32O5
> <MOLECULAR_WEIGHT>
376.493
> <EXACT_MASS>
376.22497413
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
41.90897243106051
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,8aR,10aR)-3-hydroxy-5-(hydroxymethyl)-8a,10a-dimethyl-6-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-2-yl acetate
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
1.9825245849999988
> <ALOGPS_LOGS>
-3.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.96170188844442
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.530836210082366
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8231603157196057
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
103.64979999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,8aR,10aR)-3-hydroxy-5-(hydroxymethyl)-1-isopropyl-8a,10a-dimethyl-6-oxo-1H,2H,3H,7H,8H,9H,10H-cyclohexa[f]azulen-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$