Mrv1652305152106212D
39 41 0 0 1 0 999 V2000
8.5134 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6442 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3089 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7563 1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9617 3.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6888 1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4296 1.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9950 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9558 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2542 1.0365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5883 0.6360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0556 1.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1704 0.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5212 0.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6966 0.4640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1640 1.0941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4766 -0.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 -0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3606 1.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2620 -0.2372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4002 0.7822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8666 -1.7170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3350 2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -1.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1528 2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1699 1.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7804 1.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -0.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 1.7892 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3850 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0788 1.0107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2237 0.4897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4770 1.8960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0555 1.2069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5394 1.6330 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 0 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
19 22 1 6 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 6 0 0 0
24 19 1 0 0 0 0
25 20 1 0 0 0 0
14 26 1 1 0 0 0
27 21 2 0 0 0 0
28 22 2 0 0 0 0
24 29 1 1 0 0 0
30 6 1 0 0 0 0
30 22 1 0 0 0 0
31 11 1 0 0 0 0
31 15 1 0 0 0 0
32 23 1 0 0 0 0
32 24 1 0 0 0 0
33 8 1 0 0 0 0
34 9 1 0 0 0 0
12 35 1 1 0 0 0
13 36 1 1 0 0 0
14 37 1 6 0 0 0
18 38 1 6 0 0 0
19 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012957
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)CC)C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@](O)([C@]([H])(C)[C@@]([H])(C)O)[C@]([H])(C(=O)OC)[C@@]3([H])C2=CO1
> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO7/c1-7-12(2)8-9-15-10-16-17(11-31-15)18-19(22(28)30-6)24(29,13(3)14(4)26)32-23(18,5)21(27)20(16)25/h8-14,18-19,26,29H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1
> <INCHI_KEY>
YNPCOGQBGAEJQN-OPLDBLFRSA-N
> <FORMULA>
C24H31ClO7
> <MOLECULAR_WEIGHT>
466.96
> <EXACT_MASS>
466.175831
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
49.13694601304638
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylate
> <ALOGPS_LOGP>
3.42
> <JCHEM_LOGP>
2.9899618466666666
> <ALOGPS_LOGS>
-4.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.212624197570847
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279320361578995
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7515101844941094
> <JCHEM_POLAR_SURFACE_AREA>
102.29
> <JCHEM_REFRACTIVITY>
122.96309999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (6aS,8R,9R,9aS)-5-chloro-8-hydroxy-8-[(2R,3R)-3-hydroxybutan-2-yl]-6a-methyl-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$