Mrv1652305142123222D
49 56 0 0 1 0 999 V2000
8.6049 2.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8702 1.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5418 3.5904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0769 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 3.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1761 2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4550 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2890 4.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5932 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0489 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6868 1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9597 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8837 2.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7170 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4181 -0.0142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4954 2.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8864 0.7747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0674 3.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 1.4280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8422 0.6934 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2426 3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 0.5169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4335 2.0029 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4415 1.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7410 0.7920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6220 1.2792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2738 2.0897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5939 -0.0198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0362 4.9649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8188 -0.7354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 4.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 3.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 2.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 2.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2664 1.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 2.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1021 2.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2923 1.8495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2430 -0.0277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2581 0.0382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9891 2.1641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0173 0.7069 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 7 2 0 0 0 0
16 3 1 0 0 0 0
16 9 2 0 0 0 0
16 10 1 0 0 0 0
17 11 2 0 0 0 0
18 12 2 0 0 0 0
18 17 1 0 0 0 0
19 9 1 0 0 0 0
20 11 1 0 0 0 0
21 10 2 0 0 0 0
22 13 1 0 0 0 0
23 19 2 0 0 0 0
23 21 1 0 0 0 0
24 17 1 0 0 0 0
25 20 1 0 0 0 0
26 23 1 0 0 0 0
28 4 1 1 0 0 0
28 12 1 0 0 0 0
28 14 1 0 0 0 0
29 13 1 0 0 0 0
29 14 1 0 0 0 0
29 27 1 1 0 0 0
30 8 1 6 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 22 1 0 0 0 0
31 28 1 0 0 0 0
32 18 1 1 0 0 0
32 31 1 0 0 0 0
33 29 1 0 0 0 0
33 32 1 0 0 0 0
31 34 1 6 0 0 0
35 19 1 0 0 0 0
20 36 1 1 0 0 0
37 26 2 0 0 0 0
38 27 2 0 0 0 0
39 5 1 0 0 0 0
39 22 1 0 0 0 0
40 6 1 0 0 0 0
40 27 1 0 0 0 0
41 21 1 0 0 0 0
33 41 1 6 0 0 0
42 25 1 0 0 0 0
42 30 1 0 0 0 0
43 26 1 0 0 0 0
43 33 1 0 0 0 0
44 24 1 0 0 0 0
45 32 1 0 0 0 0
45 44 1 0 0 0 0
20 46 1 6 0 0 0
22 47 1 1 0 0 0
24 48 1 6 0 0 0
25 49 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003236
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12O[C@]1(CC=C(C)C)[C@]1([H])OO[C@]34C(=C[C@@]5(C)C[C@@](C[C@@]([H])(OC)[C@@]35Cl)(C(=O)OC)[C@@]43OC(=O)C4=C(O)C=C(C)C=C4O3)C1=C[C@]2([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C33H35ClO11/c1-15(2)7-8-30-24-17(11-20(36)25(30)42-30)18-12-28(4)14-29(27(38)40-6)13-22(39-5)31(28,34)32(18,45-44-24)33(29)41-21-10-16(3)9-19(35)23(21)26(37)43-33/h7,9-12,20,22,24-25,35-36H,8,13-14H2,1-6H3/t20-,22+,24+,25-,28-,29-,30+,31-,32+,33+/m0/s1
> <INCHI_KEY>
HKLJTOFDHIFETB-VZDNXQFBSA-N
> <FORMULA>
C33H35ClO11
> <MOLECULAR_WEIGHT>
643.08
> <EXACT_MASS>
642.1867896
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
80
> <JCHEM_AVERAGE_POLARIZABILITY>
63.92119071447462
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate
> <ALOGPS_LOGP>
3.60
> <JCHEM_LOGP>
5.008195447000001
> <ALOGPS_LOGS>
-4.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.683792819561916
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.803263019853231
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3745340367977397
> <JCHEM_POLAR_SURFACE_AREA>
142.51
> <JCHEM_REFRACTIVITY>
157.93410000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.90e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8'-dihydroxy-17'-methoxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$