Mrv1652305152100302D
37 40 0 0 1 0 999 V2000
9.1885 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4483 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 0.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -2.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7774 1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6475 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7470 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5479 1.3581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4501 -0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6778 2.1728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2374 -0.1268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8769 -0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9765 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3359 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8307 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5654 -0.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8466 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2467 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0761 -2.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 0.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4355 -1.7456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4872 -2.4905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0372 2.6926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9462 -3.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 0.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8214 0.4559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 -1.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 1.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2881 -0.2714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4180 0.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.7096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3184 1.6529 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 0.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2060 -1.4507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
10 1 1 6 0 0 0
10 6 1 0 0 0 0
11 2 1 6 0 0 0
12 3 1 0 0 0 0
12 10 1 0 0 0 0
13 4 1 1 0 0 0
13 11 1 0 0 0 0
14 7 1 0 0 0 0
14 8 2 0 0 0 0
15 8 1 0 0 0 0
16 9 2 0 0 0 0
16 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 15 2 0 0 0 0
20 11 1 0 0 0 0
20 17 2 0 0 0 0
21 19 1 0 0 0 0
22 17 1 0 0 0 0
23 5 1 6 0 0 0
23 18 1 0 0 0 0
23 21 1 0 0 0 0
24 19 1 0 0 0 0
12 25 1 1 0 0 0
26 21 2 0 0 0 0
27 22 2 0 0 0 0
28 9 1 0 0 0 0
28 14 1 0 0 0 0
29 13 1 0 0 0 0
29 22 1 0 0 0 0
30 20 1 0 0 0 0
30 23 1 0 0 0 0
31 6 1 0 0 0 0
32 7 1 0 0 0 0
10 33 1 1 0 0 0
11 34 1 1 0 0 0
12 35 1 1 0 0 0
13 36 1 6 0 0 0
18 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004552
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]([H])(C)O)C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@]([H])(C)[C@@]4([H])C)[C@@]3([H])C2=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClO6/c1-10(12(3)25)6-7-14-8-15-16(9-28-14)18-17-20(11(2)13(4)29-22(17)27)30-23(18,5)21(26)19(15)24/h6-13,18,25H,1-5H3/b7-6+/t10-,11-,12-,13-,18-,23+/m1/s1
> <INCHI_KEY>
XFJDSTCMKMTALZ-URCVHWMISA-N
> <FORMULA>
C23H25ClO6
> <MOLECULAR_WEIGHT>
432.9
> <EXACT_MASS>
432.1339662
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
45.188481324273916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,10S,13R,14R)-8-chloro-5-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
> <ALOGPS_LOGP>
3.83
> <JCHEM_LOGP>
2.163811366666666
> <ALOGPS_LOGS>
-4.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.270982373601782
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.887382386898167
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3678841450006223
> <JCHEM_POLAR_SURFACE_AREA>
82.06
> <JCHEM_REFRACTIVITY>
116.51749999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.93e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,13R,14R)-8-chloro-5-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-10,13,14-trimethyl-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$