Mrv1652305142123252D
37 41 0 0 1 0 999 V2000
7.8234 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6219 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7456 1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 0.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 -0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5286 2.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0456 0.1997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5491 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 0.2680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9861 1.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4362 -0.5440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5181 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2421 1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8108 0.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6115 -0.5229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7111 0.2339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1589 -0.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4647 1.6966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3471 0.9048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5444 0.4489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8482 2.9857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0168 -2.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5184 1.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -0.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 1.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7728 -1.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9039 -1.2236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3659 -0.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3203 -0.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 1.4076 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -0.2300 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2853 0.6006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.6437 0.7679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -0.3367 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0430 -1.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 1 0 0 0
10 2 1 0 0 0 0
11 6 1 0 0 0 0
16 3 1 0 0 0 0
16 4 1 0 0 0 0
16 9 1 0 0 0 0
16 12 1 0 0 0 0
17 7 1 0 0 0 0
17 11 1 0 0 0 0
17 13 1 0 0 0 0
18 6 1 0 0 0 0
18 12 1 0 0 0 0
18 13 1 0 0 0 0
19 7 1 0 0 0 0
19 14 1 0 0 0 0
20 8 1 1 0 0 0
20 15 1 0 0 0 0
21 5 1 0 0 0 0
21 14 1 0 0 0 0
21 20 1 0 0 0 0
22 11 1 0 0 0 0
22 15 1 0 0 0 0
19 22 1 6 0 0 0
23 8 1 0 0 0 0
24 10 2 0 0 0 0
25 12 2 0 0 0 0
26 14 2 0 0 0 0
27 15 2 0 0 0 0
17 28 1 1 0 0 0
29 10 1 0 0 0 0
13 29 1 1 0 0 0
30 9 1 0 0 0 0
18 30 1 6 0 0 0
31 19 1 0 0 0 0
32 20 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
34 33 1 0 0 0 0
9 35 1 6 0 0 0
11 36 1 1 0 0 0
13 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0003334
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(C)O[C@]2(C[C@@]3([H])N4C(=O)[C@@]5(CO)SSSS[C@]4(C[C@@]3(O)[C@]2([H])OC(C)=O)C(=O)N5C)C(=O)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O8S4/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,15(27)22(11)19)32-34-33-31-19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1
> <INCHI_KEY>
HRTWROLCNILHTD-OQIMMBKLSA-N
> <FORMULA>
C20H26N2O8S4
> <MOLECULAR_WEIGHT>
550.67
> <EXACT_MASS>
550.057200501
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
51.81340565396101
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-hydroxy-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0^{1,8}.0^{3,7}]hexadecane]-4'-yl acetate
> <ALOGPS_LOGP>
1.27
> <JCHEM_LOGP>
1.970537240333333
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.105641673960214
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.973860682038826
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2058892661778335
> <JCHEM_POLAR_SURFACE_AREA>
133.68
> <JCHEM_REFRACTIVITY>
124.27679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,3'S,4'S,5R,7'R,10'R)-3'-hydroxy-10'-(hydroxymethyl)-4,4,5,16'-tetramethyl-3,9',15'-trioxo-11',12',13',14'-tetrathia-8',16'-diazaspiro[oxolane-2,5'-tetracyclo[8.4.2.0^{1,8}.0^{3,7}]hexadecane]-4'-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$