Mrv1652305152110462D
37 42 0 0 1 0 999 V2000
1.6043 0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 0.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5938 2.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 0.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5394 3.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1460 -0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6121 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1802 2.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3985 1.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9666 2.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8049 2.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 2.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 0.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 1.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5758 2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6437 0.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2165 1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 1.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2529 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9984 0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 1.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4254 2.0456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4184 0.9349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2482 1.2399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7439 1.4483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1327 0.3866 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0757 -0.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -0.5561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 1.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3471 0.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3622 2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 -0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 0.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0797 1.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
12 11 1 0 0 0 0
15 7 2 0 0 0 0
15 8 1 0 0 0 0
16 9 2 0 0 0 0
16 10 1 0 0 0 0
17 14 1 0 0 0 0
18 13 2 0 0 0 0
18 15 1 0 0 0 0
19 13 1 0 0 0 0
19 17 2 0 0 0 0
20 17 1 0 0 0 0
23 1 1 0 0 0 0
23 2 1 0 0 0 0
24 3 1 6 0 0 0
24 11 1 0 0 0 0
25 4 1 6 0 0 0
25 21 1 0 0 0 0
26 14 1 0 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
27 12 1 0 0 0 0
27 23 1 0 0 0 0
27 25 1 0 0 0 0
28 21 1 0 0 0 0
28 22 1 0 0 0 0
28 23 1 0 0 0 0
29 20 2 0 0 0 0
30 21 2 0 0 0 0
31 22 2 0 0 0 0
26 32 1 1 0 0 0
33 5 1 0 0 0 0
33 16 1 0 0 0 0
34 6 1 0 0 0 0
28 34 1 1 0 0 0
35 18 1 0 0 0 0
35 20 1 0 0 0 0
36 19 1 0 0 0 0
36 24 1 0 0 0 0
37 22 1 0 0 0 0
27 37 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018596
> <DATABASE_NAME>
MIME
> <SMILES>
COC1=CC=C(C=C1)C1=CC2=C(C[C@]3(O)[C@@]4(C)C(=O)[C@@]5(OC)C(=O)O[C@]4(CC[C@@]3(C)O2)C5(C)C)C(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C28H30O9/c1-23(2)27-12-11-24(3)26(32,25(27,4)21(30)28(23,34-6)22(31)37-27)14-17-19(36-24)13-18(35-20(17)29)15-7-9-16(33-5)10-8-15/h7-10,13,32H,11-12,14H2,1-6H3/t24-,25-,26-,27-,28+/m1/s1
> <INCHI_KEY>
AOFMVUCAUSHJLI-FXGKLIOSSA-N
> <FORMULA>
C28H30O9
> <MOLECULAR_WEIGHT>
510.539
> <EXACT_MASS>
510.188982546
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
53.30814635039534
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,4R,13S,14R,16R)-13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{6,11}]nonadeca-6(11),7-diene-10,15,17-trione
> <ALOGPS_LOGP>
2.98
> <JCHEM_LOGP>
2.8287844433333342
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.966779754375509
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6881305354361507
> <JCHEM_POLAR_SURFACE_AREA>
117.59000000000002
> <JCHEM_REFRACTIVITY>
130.51909999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,13S,14R,16R)-13-hydroxy-16-methoxy-8-(4-methoxyphenyl)-4,14,19,19-tetramethyl-5,9,18-trioxapentacyclo[14.2.1.0^{1,14}.0^{4,13}.0^{6,11}]nonadeca-6(11),7-diene-10,15,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$