Mrv1652305152106122D
38 41 0 0 1 0 999 V2000
9.4483 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
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
3.0217 -2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6778 2.1728 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 1 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
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
4.5654 -0.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8307 -0.5555 0.0000 C 0 0 1 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
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
3.2467 -1.1383 0.0000 C 0 0 1 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
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
2.7269 -1.7789 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
9.3184 1.6529 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
2.0247 0.6703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6094 -0.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 -0.3412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
9 8 2 0 0 0 0
12 2 1 6 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 3 1 6 0 0 0
14 4 1 1 0 0 0
14 13 1 0 0 0 0
15 9 1 0 0 0 0
15 10 2 0 0 0 0
16 10 1 0 0 0 0
17 11 2 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 16 2 0 0 0 0
21 20 1 0 0 0 0
22 19 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 13 1 0 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
26 21 2 0 0 0 0
27 22 2 0 0 0 0
28 6 1 0 0 0 0
24 28 1 1 0 0 0
29 11 1 0 0 0 0
29 15 1 0 0 0 0
30 14 1 0 0 0 0
30 22 1 0 0 0 0
31 23 1 0 0 0 0
31 24 1 0 0 0 0
32 8 1 0 0 0 0
33 9 1 0 0 0 0
12 34 1 1 0 0 0
13 35 1 1 0 0 0
14 36 1 6 0 0 0
18 37 1 6 0 0 0
19 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012747
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)CC)C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(OC)[C@]([H])(C(=O)O[C@]([H])(C)[C@@]4([H])C)[C@@]3([H])C2=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C24H29ClO6/c1-7-12(2)8-9-15-10-16-17(11-29-15)18-19-22(27)30-14(4)13(3)24(19,28-6)31-23(18,5)21(26)20(16)25/h8-14,18-19H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1
> <INCHI_KEY>
XGXRGYADYVZCTF-OPLDBLFRSA-N
> <FORMULA>
C24H29ClO6
> <MOLECULAR_WEIGHT>
448.94
> <EXACT_MASS>
448.1652664
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
47.70543998848368
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(1E,3S)-3-methylpent-1-en-1-yl]-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
4.151665419
> <ALOGPS_LOGS>
-4.88
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.76555454085306
> <JCHEM_PKA_STRONGEST_BASIC>
-4.048017008943771
> <JCHEM_POLAR_SURFACE_AREA>
71.06000000000002
> <JCHEM_REFRACTIVITY>
119.45299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.90e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(1E,3S)-3-methylpent-1-en-1-yl]-4,11,15-trioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2,5,7-triene-9,16-dione
> <JCHEM_VEBER_RULE>
0
$$$$