Mrv1652305152108252D
31 33 0 0 1 0 999 V2000
-4.4369 7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 7.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3405 5.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1366 8.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7225 6.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0080 7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 6.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5791 7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 6.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9194 5.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 7.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1501 7.1539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6731 6.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 6.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 7.0958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4450 6.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 7.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 6.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 6.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 5.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3651 7.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5845 7.4314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5644 5.9164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 5.2639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7520 8.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 4.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7593 6.9465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1720 8.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 7.5664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 6.6109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
13 2 1 6 0 0 0
13 10 1 0 0 0 0
14 3 1 0 0 0 0
14 11 2 0 0 0 0
15 11 1 0 0 0 0
16 12 1 0 0 0 0
16 15 1 0 0 0 0
17 15 2 0 0 0 0
19 17 1 0 0 0 0
19 18 2 0 0 0 0
20 13 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 4 1 6 0 0 0
23 16 1 0 0 0 0
23 19 1 0 0 0 0
24 20 2 0 0 0 0
25 21 2 0 0 0 0
26 22 2 0 0 0 0
27 5 1 0 0 0 0
27 21 1 0 0 0 0
28 12 1 0 0 0 0
28 14 1 0 0 0 0
29 22 1 0 0 0 0
29 23 1 0 0 0 0
13 30 1 1 0 0 0
16 31 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0015627
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(CCCCCC)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OC[C@@]3([H])[C@]2(C)OC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H30O6/c1-6-7-8-9-10-13(2)20(24)18-19-17(21(25)27-5)15-11-14(3)28-12-16(15)23(19,4)29-22(18)26/h11,13,16H,6-10,12H2,1-5H3/t13-,16+,23-/m0/s1
> <INCHI_KEY>
UMDDQZKJZQPILY-LZDDTZTRSA-N
> <FORMULA>
C23H30O6
> <MOLECULAR_WEIGHT>
402.487
> <EXACT_MASS>
402.204238686
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
45.00500818083811
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1S,2S)-2,10-dimethyl-5-[(2S)-2-methyloctanoyl]-4-oxo-3,11-dioxatricyclo[6.4.0.0^{2,6}]dodeca-5,7,9-triene-7-carboxylate
> <ALOGPS_LOGP>
4.30
> <JCHEM_LOGP>
3.8386429609999997
> <ALOGPS_LOGS>
-4.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.328571361801853
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.628276108742323
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7637958242884775
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
110.54019999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.51e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S)-2,10-dimethyl-5-[(2S)-2-methyloctanoyl]-4-oxo-3,11-dioxatricyclo[6.4.0.0^{2,6}]dodeca-5,7,9-triene-7-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$