Mrv1652305152118222D
33 35 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
2.9654 -3.1284 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
3.7510 -2.8764 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
4.3620 -3.4308 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
3.9255 -2.0701 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
8 7 1 0 0 0 0
10 9 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
15 4 1 0 0 0 0
16 12 1 0 0 0 0
17 11 1 0 0 0 0
17 16 2 0 0 0 0
18 11 2 0 0 0 0
19 7 1 0 0 0 0
19 16 1 0 0 0 0
20 13 1 6 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 21 1 0 0 0 0
23 5 1 1 0 0 0
23 8 1 0 0 0 0
23 9 1 0 0 0 0
23 17 1 0 0 0 0
24 6 1 6 0 0 0
24 10 1 0 0 0 0
24 18 1 0 0 0 0
24 20 1 0 0 0 0
25 14 2 0 0 0 0
26 15 2 0 0 0 0
27 19 2 0 0 0 0
21 28 1 6 0 0 0
29 12 1 0 0 0 0
29 14 1 0 0 0 0
30 15 1 0 0 0 0
22 30 1 6 0 0 0
20 31 1 1 0 0 0
21 32 1 1 0 0 0
22 33 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026716
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C2=CC3=C(COC(C)=O)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/C24H34O6/c1-13(2)20-22(30-15(4)26)21(28)18-11-17-16(12-29-14(3)25)19(27)7-8-23(17,5)9-10-24(18,20)6/h11,13,20-22,28H,7-10,12H2,1-6H3/t20-,21-,22-,23-,24-/m0/s1
> <INCHI_KEY>
DPDKYSLRHMXPJB-LSBAASHUSA-N
> <FORMULA>
C24H34O6
> <MOLECULAR_WEIGHT>
418.53
> <EXACT_MASS>
418.235538815
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
45.78981659432124
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[(1R,2S,3S,8aR,10aR)-2-(acetyloxy)-3-hydroxy-8a,10a-dimethyl-6-oxo-1-(propan-2-yl)-1H,2H,3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-5-yl]methyl acetate
> <ALOGPS_LOGP>
3.06
> <JCHEM_LOGP>
2.4236499953333315
> <ALOGPS_LOGS>
-4.62
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.660230242126627
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.547924704165077
> <JCHEM_PKA_STRONGEST_BASIC>
-3.433937586184288
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
112.80129999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,3S,8aR,10aR)-2-(acetyloxy)-3-hydroxy-1-isopropyl-8a,10a-dimethyl-6-oxo-1H,2H,3H,7H,8H,9H,10H-cyclohexa[f]azulen-5-yl]methyl acetate
> <JCHEM_VEBER_RULE>
0
$$$$