Mrv1652306172222002D
43 46 0 0 1 0 999 V2000
-0.3987 0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2230 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7176 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -3.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1679 -3.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2782 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 0.3176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4661 2.1537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8100 1.6682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9249 0.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0297 1.7180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3737 1.2325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1221 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 0.3114 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5339 -1.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8418 1.8632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1858 1.3777 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7494 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0276 -2.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6221 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 3.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0009 -0.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -1.9750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.4539 -5.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6212 -5.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -4.3823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 -4.6932 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 -0.3338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6540 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0903 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1146 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 1.3314 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
9 8 1 0 0 0 0
11 10 1 0 0 0 0
15 1 1 1 0 0 0
15 4 1 0 0 0 0
16 12 1 0 0 0 0
16 13 1 0 0 0 0
17 8 1 0 0 0 0
17 12 1 0 0 0 0
18 5 1 0 0 0 0
18 15 1 1 0 0 0
19 6 1 0 0 0 0
20 14 1 0 0 0 0
21 13 1 0 0 0 0
22 14 1 0 0 0 0
23 7 1 0 0 0 0
24 19 1 0 0 0 0
24 20 1 0 0 0 0
24 21 1 0 0 0 0
25 2 1 1 0 0 0
25 9 1 0 0 0 0
25 16 1 0 0 0 0
25 20 1 0 0 0 0
26 3 1 1 0 0 0
26 18 1 0 0 0 0
26 19 1 0 0 0 0
26 22 1 0 0 0 0
27 10 1 4 0 0 0
27 23 2 0 0 0 0
17 28 1 6 0 0 0
29 21 2 0 0 0 0
22 30 1 6 0 0 0
31 23 1 0 0 0 0
35 11 1 0 0 0 0
35 32 1 0 0 0 0
35 33 2 0 0 0 0
35 34 2 0 0 0 0
15 36 1 6 0 0 0
16 37 1 1 0 0 0
17 38 1 1 0 0 0
18 39 1 6 0 0 0
19 40 1 6 0 0 0
20 41 1 6 0 0 0
22 42 1 1 0 0 0
24 43 1 1 0 0 0
M CHG 1 31 -1
M END
> <DATABASE_ID>
MMDBc0055623
> <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])C[C@]([H])(O)[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-1/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1
> <INCHI_KEY>
VXWYZDSFMHCNQA-UUGCEIAESA-M
> <FORMULA>
C26H42NO7S
> <MOLECULAR_WEIGHT>
512.68
> <EXACT_MASS>
512.26874745
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
56.27903362602178
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-N-(2-sulfoethyl)pentanecarboximidate
> <JCHEM_LOGP>
0.7272662787013232
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.9631204757311864
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0895807833969053
> <JCHEM_PKA_STRONGEST_BASIC>
6.021554392003338
> <JCHEM_POLAR_SURFACE_AREA>
147.32
> <JCHEM_REFRACTIVITY>
142.3413
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,10R,11S,14R,15R,16S)-5,16-dihydroxy-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
$$$$