Mrv1652305152106142D
40 46 0 0 1 0 999 V2000
4.8756 -5.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4271 -2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5724 -1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0381 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 -4.7291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5278 -4.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 -3.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 -2.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7053 -4.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -2.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6107 -2.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -2.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -2.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -4.0656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6090 -2.3782 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9287 -2.5792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0456 -3.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7429 -3.1923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8176 -4.0684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6872 -4.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0666 -4.5394 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5585 -3.3165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2276 -3.8365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3329 -3.4242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1215 -2.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 -4.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6623 -5.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -3.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2710 -4.7576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -2.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1591 -4.8502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9710 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1612 -1.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -3.9607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -4.7126 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -5.3391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
11 1 1 0 0 0 0
11 8 2 0 0 0 0
12 2 1 0 0 0 0
12 9 2 0 0 0 0
13 3 1 0 0 0 0
14 4 1 0 0 0 0
14 13 2 0 0 0 0
15 8 1 0 0 0 0
15 10 1 0 0 0 0
16 6 1 0 0 0 0
16 11 1 0 0 0 0
17 9 1 0 0 0 0
18 10 1 0 0 0 0
20 13 1 0 0 0 0
20 19 2 0 0 0 0
21 17 1 0 0 0 0
22 19 1 0 0 0 0
23 19 1 0 0 0 0
25 5 1 6 0 0 0
25 16 1 0 0 0 0
25 18 1 0 0 0 0
25 21 1 0 0 0 0
26 7 1 1 0 0 0
26 21 1 0 0 0 0
26 24 1 0 0 0 0
27 12 1 0 0 0 0
27 22 1 0 0 0 0
27 26 1 0 0 0 0
28 15 2 0 0 0 0
29 23 2 0 0 0 0
24 30 1 1 0 0 0
31 14 1 0 0 0 0
31 23 1 0 0 0 0
32 17 1 0 0 0 0
32 18 1 0 0 0 0
33 22 1 0 0 0 0
33 24 1 0 0 0 0
34 20 1 0 0 0 0
27 34 1 1 0 0 0
16 35 1 1 0 0 0
17 36 1 6 0 0 0
18 37 1 6 0 0 0
21 38 1 1 0 0 0
22 39 1 6 0 0 0
24 40 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0012787
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)O[C@@]2([H])C3=C(O[C@]22C(C)=C[C@@]4([H])O[C@@]5([H])CC(=O)C=C(C)[C@]6([H])CC[C@@]12[C@@]4([H])[C@@]56C)C(C)=C(C)OC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O7/c1-11-8-15(28)10-18-25(5)16(11)6-7-26-21(25)17(32-18)9-12(2)27(26)22(33-24(26)30)19-20(34-27)13(3)14(4)31-23(19)29/h8-9,16-18,21-22,24,30H,6-7,10H2,1-5H3/t16-,17+,18-,21+,22-,24-,25+,26+,27+/m0/s1
> <INCHI_KEY>
JPXZJDMFVHWBKF-JPHWDXFPSA-N
> <FORMULA>
C27H30O7
> <MOLECULAR_WEIGHT>
466.53
> <EXACT_MASS>
466.199153306
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
49.26114297289725
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.0^{4,12}.0^{4,15}.0^{6,11}.0^{15,25}.0^{18,24}]hexacosa-2,6(11),7,19-tetraene-10,21-dione
> <ALOGPS_LOGP>
2.55
> <JCHEM_LOGP>
2.3807658336666657
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.375483816541063
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.82296916030845
> <JCHEM_PKA_STRONGEST_BASIC>
-3.87435041335887
> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002
> <JCHEM_REFRACTIVITY>
123.81379999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,12S,14S,15S,18S,23S,24S,25R)-14-hydroxy-3,7,8,19,24-pentamethyl-5,9,13,26-tetraoxaheptacyclo[21.2.1.0^{4,12}.0^{4,15}.0^{6,11}.0^{15,25}.0^{18,24}]hexacosa-2,6(11),7,19-tetraene-10,21-dione
> <JCHEM_VEBER_RULE>
0
$$$$