Mrv1652305152100102D
49 53 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
5.5583 -1.7800 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
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
5.2883 -1.0005 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
5.8284 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
5.8284 -0.3768 0.0000 O 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
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
4.4782 -0.8446 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
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
10 9 2 0 0 0 0
12 11 1 0 0 0 0
13 9 1 0 0 0 0
18 3 1 0 0 0 0
19 10 1 0 0 0 0
19 16 2 0 0 0 0
20 14 2 0 0 0 0
20 19 1 0 0 0 0
21 14 1 0 0 0 0
22 15 1 0 0 0 0
23 11 1 0 0 0 0
24 15 1 0 0 0 0
25 7 1 0 0 0 0
26 8 1 0 0 0 0
27 21 2 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 27 1 0 0 0 0
31 4 1 1 0 0 0
31 12 1 0 0 0 0
31 22 1 0 0 0 0
31 29 1 0 0 0 0
32 5 1 1 0 0 0
32 17 1 6 0 0 0
32 22 1 0 0 0 0
32 23 1 0 0 0 0
33 6 1 1 0 0 0
33 24 1 0 0 0 0
33 29 1 0 0 0 0
34 13 2 0 0 0 0
34 16 1 0 0 0 0
35 18 2 0 0 0 0
36 25 2 0 0 0 0
37 26 2 0 0 0 0
28 38 1 1 0 0 0
39 30 2 0 0 0 0
40 17 1 0 0 0 0
40 25 1 0 0 0 0
41 18 1 0 0 0 0
24 41 1 1 0 0 0
42 20 1 0 0 0 0
42 30 1 0 0 0 0
23 43 1 1 0 0 0
43 26 1 0 0 0 0
44 21 1 0 0 0 0
44 33 1 0 0 0 0
22 45 1 6 0 0 0
23 46 1 6 0 0 0
24 47 1 6 0 0 0
28 48 1 6 0 0 0
29 49 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003952
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(C[C@]([H])(OC(C)=O)[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/C33H41NO10/c1-7-25(36)40-17-32(5)22-15-24(41-18(3)35)33(6)29(31(22,4)12-11-23(32)43-26(37)8-2)28(38)27-21(44-33)14-20(42-30(27)39)19-10-9-13-34-16-19/h9-10,13-14,16,22-24,28-29,38H,7-8,11-12,15,17H2,1-6H3/t22-,23+,24+,28+,29-,31+,32+,33-/m1/s1
> <INCHI_KEY>
KVOOWOAVSBWHFM-TUMCFGMQSA-N
> <FORMULA>
C33H41NO10
> <MOLECULAR_WEIGHT>
611.688
> <EXACT_MASS>
611.273046524
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
65.8653349317942
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(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>
3.96
> <JCHEM_LOGP>
2.307415099999999
> <ALOGPS_LOGS>
-4.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839017422883675
> <JCHEM_PKA_STRONGEST_BASIC>
4.206336732053501
> <JCHEM_POLAR_SURFACE_AREA>
147.54999999999998
> <JCHEM_REFRACTIVITY>
157.11560000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(5aS,6S,7aR,8R,9S,11aS,11bS,12R)-6-(acetyloxy)-12-hydroxy-5a,8,11a-trimethyl-1-oxo-9-(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
$$$$