Mrv1652305152100222D
48 54 0 0 1 0 999 V2000
0.8660 -5.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 -5.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3383 -4.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1458 -4.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4367 -3.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2401 -0.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9666 -2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9576 -3.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6209 -1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0688 -5.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7542 -3.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0367 -0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -1.7837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2311 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3824 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1496 -1.6304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3734 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.3049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6119 -2.3663 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9836 -3.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3995 -3.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -3.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 -2.7955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3621 -2.4276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0017 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4085 -2.1516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2221 -3.0101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9926 -2.7342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7712 -4.5432 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5948 -1.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 -1.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7414 -1.3796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 -4.1139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2141 -0.9252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6029 -3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5768 -3.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5745 -3.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2051 -1.9370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8153 -2.5809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9462 -1.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1960 -2.9488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4345 -2.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1587 -2.6422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
13 1 1 0 0 0 0
13 2 1 0 0 0 0
13 5 2 0 0 0 0
14 3 1 0 0 0 0
14 8 2 0 0 0 0
14 9 1 0 0 0 0
15 4 1 0 0 0 0
15 7 2 0 0 0 0
15 11 1 0 0 0 0
16 7 1 0 0 0 0
17 10 2 0 0 0 0
17 16 1 0 0 0 0
18 8 1 0 0 0 0
19 10 1 0 0 0 0
20 9 2 0 0 0 0
21 12 1 0 0 0 0
22 18 2 0 0 0 0
22 20 1 0 0 0 0
23 16 1 0 0 0 0
25 23 1 0 0 0 0
25 24 2 0 0 0 0
26 24 1 0 0 0 0
27 17 1 0 0 0 0
28 19 1 0 0 0 0
29 22 1 0 0 0 0
30 11 1 0 0 0 0
30 21 1 6 0 0 0
30 23 1 0 0 0 0
31 6 1 6 0 0 0
31 27 1 0 0 0 0
31 28 1 0 0 0 0
32 26 1 0 0 0 0
32 30 1 0 0 0 0
33 24 1 0 0 0 0
34 12 1 0 0 0 0
35 18 1 0 0 0 0
19 36 1 1 0 0 0
37 21 2 0 0 0 0
38 26 2 0 0 0 0
39 29 2 0 0 0 0
40 25 1 0 0 0 0
40 27 1 0 0 0 0
41 20 1 0 0 0 0
32 41 1 6 0 0 0
42 28 1 0 0 0 0
42 31 1 0 0 0 0
43 29 1 0 0 0 0
43 32 1 0 0 0 0
16 44 1 6 0 0 0
19 45 1 6 0 0 0
23 46 1 6 0 0 0
27 47 1 6 0 0 0
28 48 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0004377
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12O[C@]1(CC=C(C)C)[C@]1([H])OC3=C(Cl)C(=O)[C@]4(OC(=O)C5=C(O)C=C(C)C=C5O4)[C@@]4(CC(C)=C[C@]([H])(C1=C[C@]2([H])O)[C@]34[H])C(=O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C32H31ClO10/c1-13(2)5-6-31-27-17(10-19(36)28(31)42-31)16-7-15(4)11-30(21(37)12-34)23(16)25(40-27)24(33)26(38)32(30)41-20-9-14(3)8-18(35)22(20)29(39)43-32/h5,7-10,16,19,23,27-28,34-36H,6,11-12H2,1-4H3/t16-,19+,23-,27-,28+,30+,31-,32+/m1/s1
> <INCHI_KEY>
SGULPRUTVAZIBI-AOSWHSIRSA-N
> <FORMULA>
C32H31ClO10
> <MOLECULAR_WEIGHT>
611.04
> <EXACT_MASS>
610.1605749
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
61.202311548069716
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-4H-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione
> <ALOGPS_LOGP>
3.33
> <JCHEM_LOGP>
4.324761386666667
> <ALOGPS_LOGS>
-4.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.467002758573024
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.794221423037836
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3033704148796454
> <JCHEM_POLAR_SURFACE_AREA>
152.11999999999998
> <JCHEM_REFRACTIVITY>
156.10670000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.64e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,4'S,5'S,7'R,8'R,14'R,18'S)-11'-chloro-4',5-dihydroxy-14'-(2-hydroxyacetyl)-7,16'-dimethyl-7'-(3-methylbut-2-en-1-yl)-6',9'-dioxaspiro[1,3-benzodioxine-2,13'-pentacyclo[8.7.1.0^{2,8}.0^{5,7}.0^{14,18}]octadecane]-2',10',16'-triene-4,12'-dione
> <JCHEM_VEBER_RULE>
0
$$$$