Mrv1652305221920432D
65 67 0 0 1 0 999 V2000
1.4101 3.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 4.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5748 3.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0256 3.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3506 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -2.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 -1.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5153 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8407 1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6687 2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2388 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8105 -1.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5351 -4.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 2.5598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1583 1.2731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4776 1.2071 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3461 -0.8540 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2596 -4.1147 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7031 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 1.7764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6411 2.8400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7952 -3.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5197 -2.7096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7085 -2.5595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4169 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2976 1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0262 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2842 2.3921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 2.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1728 -3.1869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0860 -2.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8678 -0.1260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 1.9441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 1.8888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0920 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 0.3993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3463 -5.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4445 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6064 -3.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0553 -2.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4329 -1.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2247 0.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 0.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 0.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 3.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9981 3.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1539 -1.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 -3.9645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3616 -3.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2178 3.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 0.6575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 2.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5333 -0.7127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 -4.2649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9936 0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 3.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 -2.8598 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9840 -3.3371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2441 -1.9320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 -2.4093 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
18 2 1 0 0 0 0
18 3 1 0 0 0 0
19 4 1 6 0 0 0
19 10 1 0 0 0 0
20 5 1 6 0 0 0
21 12 1 0 0 0 0
22 16 1 6 0 0 0
23 17 1 1 0 0 0
24 13 1 0 0 0 0
25 19 1 6 0 0 0
26 18 1 1 0 0 0
27 23 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 20 1 0 0 0 0
31 21 1 0 0 0 0
32 22 1 0 0 0 0
33 25 1 0 0 0 0
34 26 1 0 0 0 0
35 29 1 0 0 0 0
36 6 1 0 0 0 0
36 7 1 0 0 0 0
36 16 1 0 0 0 0
37 14 1 4 0 0 0
37 30 2 0 0 0 0
38 25 1 0 0 0 0
38 31 2 0 0 0 0
39 8 1 0 0 0 0
39 20 1 0 0 0 0
39 34 1 0 0 0 0
40 9 1 0 0 0 0
40 26 1 0 0 0 0
40 33 1 0 0 0 0
41 15 1 0 0 0 0
41 21 1 0 0 0 0
41 32 1 0 0 0 0
42 17 1 0 0 0 0
43 24 2 0 0 0 0
27 44 1 6 0 0 0
28 45 1 6 0 0 0
29 46 1 6 0 0 0
47 30 1 0 0 0 0
31 48 1 4 0 0 0
49 32 2 0 0 0 0
50 33 2 0 0 0 0
51 34 2 0 0 0 0
52 22 1 0 0 0 0
52 24 1 0 0 0 0
53 23 1 0 0 0 0
53 35 1 0 0 0 0
35 54 1 1 0 0 0
54 36 1 0 0 0 0
19 55 1 1 0 0 0
20 56 1 1 0 0 0
21 57 1 6 0 0 0
22 58 1 1 0 0 0
23 59 1 6 0 0 0
25 60 1 6 0 0 0
26 61 1 6 0 0 0
27 62 1 1 0 0 0
28 63 1 6 0 0 0
29 64 1 1 0 0 0
35 65 1 6 0 0 0
M END
> <DATABASE_ID>
FDB019832
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@@]([H])(CC(C)(C)O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC(=O)CCN=C(O)[C@]([H])(C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C36H61N5O13/c1-10-19(4)25-33(50)40(9)26(18(2)3)34(51)39(8)20(5)30(47)37-14-13-24(43)52-22(32(49)41-15-11-12-21(41)31(48)38-25)16-36(6,7)54-35-29(46)28(45)27(44)23(17-42)53-35/h18-23,25-29,35,42,44-46H,10-17H2,1-9H3,(H,37,47)(H,38,48)/t19-,20-,21-,22+,23+,25-,26-,27+,28-,29+,35-/m0/s1
> <INCHI_KEY>
XPPQPHQJYKEZRT-LIXFPAATSA-N
> <FORMULA>
C36H61N5O13
> <MOLECULAR_WEIGHT>
771.8952
> <EXACT_MASS>
771.426587063
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
79.44869803259775
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone
> <ALOGPS_LOGP>
0.74
> <JCHEM_LOGP>
-1.4956085630224742
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.477660634451013
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8284855604438315
> <JCHEM_PKA_STRONGEST_BASIC>
5.405063997546505
> <JCHEM_POLAR_SURFACE_AREA>
251.78999999999994
> <JCHEM_REFRACTIVITY>
191.03760000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019832
> <GENERIC_NAME>
beta-D-Glucosyloxydestruxin B
$$$$