Mrv1533004241500162D
43 47 0 0 0 0 999 V2000
-5.7157 -4.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9011 -4.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 -3.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 -3.0779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4981 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -3.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -1.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8734 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6033 -3.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7932 -3.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 -4.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2870 -4.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -4.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -5.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -3.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -3.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8271 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -0.9711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5231 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0971 -0.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1773 -1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 -2.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2575 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -2.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3377 -3.3098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5275 -3.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7637 -1.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 -2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 -3.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1139 -2.2184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
16 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
12 28 1 0 0 0 0
21 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
24 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
34 39 1 0 0 0 0
9 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0011212
> <DATABASE_NAME>
MIME
> <SMILES>
CCC(=O)OCC1(C)C(CCC2(C)C1CC(OC(C)=O)C1(C)OC3=C(C(O)C21)C(=O)OC(=C3)C1=CC=CN=C1)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO10/c1-7-25(36)39-16-31(5)22-14-24(41-18(3)35)32(6)28(30(22,4)11-10-23(31)40-17(2)34)27(37)26-21(43-32)13-20(42-29(26)38)19-9-8-12-33-15-19/h8-9,12-13,15,22-24,27-28,37H,7,10-11,14,16H2,1-6H3
> <INCHI_KEY>
HQJYCJFUVSNJFK-UHFFFAOYSA-N
> <FORMULA>
C32H39NO10
> <MOLECULAR_WEIGHT>
597.661
> <EXACT_MASS>
597.25739646
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
82
> <JCHEM_AVERAGE_POLARIZABILITY>
63.67482105189831
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-8-yl]methyl propanoate
> <ALOGPS_LOGP>
3.55
> <JCHEM_LOGP>
1.6068792529999998
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883689
> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053713
> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998
> <JCHEM_REFRACTIVITY>
152.48869999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[6,9-bis(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate
> <JCHEM_VEBER_RULE>
0
$$$$