Mrv1652306172222002D
41 44 0 0 1 0 999 V2000
0.1616 4.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3377 3.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8218 4.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 3.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 2.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4729 4.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 3.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5256 3.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1498 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7135 3.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 4.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1201 5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 1.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1493 3.9658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8983 2.1297 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2423 2.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3571 3.3145 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4620 2.5654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8059 3.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5544 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 4.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 2.4202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6180 2.9057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1817 3.3413 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7965 5.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 2.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.0135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6010 3.6273 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.7545 5.3556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0502 6.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8244 4.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9373 5.4684 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 4.6172 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0862 2.2749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5226 1.8393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 3.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6596 1.7644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 3.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 1.6121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 4 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
16 1 1 1 0 0 0
16 4 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 8 1 0 0 0 0
18 14 1 0 0 0 0
19 5 1 0 0 0 0
19 16 1 6 0 0 0
20 6 1 0 0 0 0
21 9 1 0 0 0 0
22 15 1 0 0 0 0
23 7 1 0 0 0 0
24 20 1 0 0 0 0
24 21 1 0 0 0 0
24 22 1 0 0 0 0
25 2 1 6 0 0 0
25 10 1 0 0 0 0
25 17 1 0 0 0 0
25 21 1 0 0 0 0
26 3 1 6 0 0 0
26 11 1 0 0 0 0
26 19 1 0 0 0 0
26 20 1 0 0 0 0
27 12 1 4 0 0 0
27 23 2 0 0 0 0
18 28 1 1 0 0 0
29 22 2 0 0 0 0
30 23 1 0 0 0 0
34 13 1 0 0 0 0
34 31 1 0 0 0 0
34 32 2 0 0 0 0
34 33 2 0 0 0 0
16 35 1 6 0 0 0
17 36 1 6 0 0 0
18 37 1 6 0 0 0
19 38 1 1 0 0 0
20 39 1 1 0 0 0
21 40 1 1 0 0 0
24 41 1 6 0 0 0
M CHG 1 30 -1
M END
> <DATABASE_ID>
MMDBc0055626
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](C)(CCC([O-])=NCCS(O)(=O)=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-1/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1
> <INCHI_KEY>
QNRIYEYAHVEGQJ-SWQVIYSDSA-M
> <FORMULA>
C26H42NO6S
> <MOLECULAR_WEIGHT>
496.68
> <EXACT_MASS>
496.27383283
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
55.589904492199196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanecarboximidate
> <JCHEM_LOGP>
1.9594813786216643
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.030907382075783
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0241621232660743
> <JCHEM_PKA_STRONGEST_BASIC>
6.088169991258314
> <JCHEM_POLAR_SURFACE_AREA>
127.09
> <JCHEM_REFRACTIVITY>
140.82579999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R)-5-hydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$