Mrv1652305152101012D
50 54 0 0 1 0 999 V2000
-0.7144 -0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3827 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 2.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3049 0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -0.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1002 -0.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1126 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6090 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5878 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 2.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8790 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9086 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5288 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5032 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2588 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4486 1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0984 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1279 0.8704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0477 1.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2081 -0.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3944 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 1.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 1.9618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4782 1.3382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3685 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 1.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3178 1.0264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7482 0.5586 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.3390 0.4027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 0.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 0.5586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7482 2.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0984 3.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1786 2.2736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 1.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -0.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 0.4027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9381 0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.6887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5583 2.5855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 1.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
11 10 2 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
19 11 1 0 0 0 0
19 17 2 0 0 0 0
20 15 2 0 0 0 0
20 19 1 0 0 0 0
21 15 1 0 0 0 0
22 16 1 0 0 0 0
23 12 1 0 0 0 0
24 16 1 0 0 0 0
25 7 1 0 0 0 0
26 8 1 0 0 0 0
27 9 1 0 0 0 0
28 21 2 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 28 1 0 0 0 0
32 4 1 1 0 0 0
32 13 1 0 0 0 0
32 22 1 0 0 0 0
32 30 1 0 0 0 0
33 5 1 1 0 0 0
33 18 1 6 0 0 0
33 22 1 0 0 0 0
33 23 1 0 0 0 0
34 6 1 1 0 0 0
34 24 1 0 0 0 0
34 30 1 0 0 0 0
35 14 2 0 0 0 0
35 17 1 0 0 0 0
36 25 2 0 0 0 0
37 26 2 0 0 0 0
38 27 2 0 0 0 0
29 39 1 1 0 0 0
40 31 2 0 0 0 0
41 18 1 0 0 0 0
41 25 1 0 0 0 0
42 20 1 0 0 0 0
42 31 1 0 0 0 0
23 43 1 1 0 0 0
43 26 1 0 0 0 0
24 44 1 1 0 0 0
44 27 1 0 0 0 0
45 21 1 0 0 0 0
45 34 1 0 0 0 0
22 46 1 6 0 0 0
23 47 1 6 0 0 0
24 48 1 6 0 0 0
29 49 1 6 0 0 0
30 50 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0005403
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(C[C@]([H])(OC(=O)CC)[C@@]3(C)OC4=C(C(=O)OC(=C4)C4=CN=CC=C4)[C@]([H])(O)[C@]23[H])[C@]1(C)COC(=O)CC)OC(=O)CC
> <INCHI_IDENTIFIER>
InChI=1S/C34H43NO10/c1-7-25(36)41-18-33(5)22-16-24(44-27(38)9-3)34(6)30(32(22,4)13-12-23(33)43-26(37)8-2)29(39)28-21(45-34)15-20(42-31(28)40)19-11-10-14-35-17-19/h10-11,14-15,17,22-24,29-30,39H,7-9,12-13,16,18H2,1-6H3/t22-,23+,24+,29+,30-,32+,33+,34-/m1/s1
> <INCHI_KEY>
BEQWYQUVYKTZHJ-FRXPNXMYSA-N
> <FORMULA>
C34H43NO10
> <MOLECULAR_WEIGHT>
625.715
> <EXACT_MASS>
625.288696589
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
67.96347727149252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6,9-bis(propanoyloxy)-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>
4.16
> <JCHEM_LOGP>
3.007950947
> <ALOGPS_LOGS>
-4.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017421228512
> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732052995
> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998
> <JCHEM_REFRACTIVITY>
161.74250000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.86e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-6,9-bis(propanoyloxy)-3-(pyridin-3-yl)-6,7,7a,9,10,11,11b,12-octahydro-2,5-dioxatetraphen-8-yl]methyl propanoate
> <JCHEM_VEBER_RULE>
0
$$$$