Mrv1652305152110522D
63 68 0 0 1 0 999 V2000
12.0845 -4.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0941 -3.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0854 -3.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5896 -6.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0776 -5.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4215 -4.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8873 -3.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6915 -5.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3700 -5.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6555 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4637 -6.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2706 -6.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8852 -6.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8076 -4.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0354 -3.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9465 -4.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8846 -5.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6922 -6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6145 -4.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2285 -3.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7976 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0275 -6.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0845 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7989 -5.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5526 -5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 -5.5580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5121 -5.5580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5875 -4.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9116 -5.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5256 -5.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2825 -4.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2266 -5.1455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4755 -4.1535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0630 -4.8680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3687 -5.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3945 -4.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1047 -5.8355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3325 -5.1494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1666 -4.8794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.9735 -4.7079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6150 -5.4811 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8956 -3.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8525 -6.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 -6.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5121 -6.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2266 -4.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -3.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 -4.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -5.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0832 -5.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3700 -4.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8421 -4.7341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.3596 -5.0509 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9411 -4.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5121 -4.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8424 -3.5802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7186 -5.4925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.7805 -4.5363 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0689 -3.5281 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2266 -5.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 -4.1103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7673 -5.6382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3255 -5.9694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
16 8 1 0 0 0 0
17 8 1 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
23 1 1 0 0 0 0
23 9 1 0 0 0 0
24 13 1 0 0 0 0
24 23 1 6 0 0 0
25 14 1 0 0 0 0
25 24 1 0 0 0 0
26 10 1 0 0 0 0
27 21 1 0 0 0 0
28 15 1 0 0 0 0
29 11 1 0 0 0 0
30 12 1 0 0 0 0
32 26 1 0 0 0 0
32 27 1 0 0 0 0
33 31 1 0 0 0 0
34 33 1 0 0 0 0
35 31 1 0 0 0 0
36 2 1 0 0 0 0
36 3 1 0 0 0 0
36 16 1 0 0 0 0
36 28 1 0 0 0 0
37 4 1 6 0 0 0
37 18 1 0 0 0 0
37 25 1 0 0 0 0
37 29 1 0 0 0 0
38 5 1 1 0 0 0
38 17 1 0 0 0 0
38 28 1 0 0 0 0
38 30 1 0 0 0 0
39 6 1 6 0 0 0
39 19 1 0 0 0 0
39 29 1 0 0 0 0
40 7 1 1 0 0 0
40 20 1 0 0 0 0
40 30 1 0 0 0 0
40 39 1 0 0 0 0
41 22 1 6 0 0 0
41 34 1 0 0 0 0
41 35 1 0 0 0 0
31 42 1 1 0 0 0
43 22 1 0 0 0 0
26 44 1 6 0 0 0
27 45 1 6 0 0 0
32 46 1 1 0 0 0
33 47 1 6 0 0 0
34 48 1 1 0 0 0
41 49 1 1 0 0 0
50 21 1 0 0 0 0
50 35 1 0 0 0 0
51 23 1 0 0 0 0
24 52 1 1 0 0 0
53 25 1 0 0 0 0
26 54 1 6 0 0 0
27 55 1 6 0 0 0
56 28 1 0 0 0 0
57 29 1 0 0 0 0
58 30 1 0 0 0 0
31 59 1 6 0 0 0
32 60 1 1 0 0 0
33 61 1 1 0 0 0
34 62 1 6 0 0 0
63 35 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0018712
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(C)(CC[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)COC1([H])[C@]([H])(N)[C@@]([H])(O)[C@]([H])(O)[C@@]1(O)CO)[C@@]1([H])CC[C@@]2(C)C1([H])CC[C@]1(C)C2([H])CCC2([H])[C@@]3(C)CCCC(C)(C)C3([H])CC[C@@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C41H73NO8/c1-23(9-10-26(44)32(46)27(45)21-50-35-31(42)33(47)34(48)41(35,49)22-43)24-13-18-37(4)25(24)14-19-39(6)29(37)11-12-30-38(5)17-8-16-36(2,3)28(38)15-20-40(30,39)7/h23-35,43-49H,8-22,42H2,1-7H3/t23?,24-,25?,26-,27+,28?,29?,30?,31-,32-,33-,34+,35?,37+,38+,39-,40-,41+/m1/s1
> <INCHI_KEY>
AGAUYSZNDYQXOM-WHFOOSDBSA-N
> <FORMULA>
C41H73NO8
> <MOLECULAR_WEIGHT>
708.034
> <EXACT_MASS>
707.533618315
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
123
> <JCHEM_AVERAGE_POLARIZABILITY>
83.7060013782708
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,3R,4R)-4-amino-5-{[(2S,3R,4R)-7-[(1R,2R,6R,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-1-(hydroxymethyl)cyclopentane-1,2,3-triol
> <ALOGPS_LOGP>
4.51
> <JCHEM_LOGP>
3.7247710136666656
> <ALOGPS_LOGS>
-5.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.826177554153759
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.926220060430742
> <JCHEM_PKA_STRONGEST_BASIC>
8.165075592645536
> <JCHEM_POLAR_SURFACE_AREA>
176.85999999999999
> <JCHEM_REFRACTIVITY>
192.77530000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.42e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4R)-4-amino-5-{[(2S,3R,4R)-7-[(1R,2R,6R,9S,14S)-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-6-yl]-2,3,4-trihydroxyoctyl]oxy}-1-(hydroxymethyl)cyclopentane-1,2,3-triol
> <JCHEM_VEBER_RULE>
0
$$$$