Mrv1652306172222112D
38 42 0 0 1 0 999 V2000
0.1073 0.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 2.6391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 0.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 0.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.6682 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3574 0.9689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5596 1.8632 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8111 0.4566 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4354 0.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9686 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.2325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4672 0.9421 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1838 2.1537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9035 1.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7475 1.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1551 -0.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 -0.1741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 -0.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 -0.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 2.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 2.5190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 -0.9379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0535 0.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 2.4441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 1.1244 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2793 1.0873 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5308 -0.3193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 1.5229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 2.0084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
12 6 1 0 0 0 0
12 10 1 0 0 0 0
13 7 1 0 0 0 0
13 8 1 0 0 0 0
14 3 1 0 0 0 0
14 12 1 1 0 0 0
15 2 1 0 0 0 0
16 9 1 0 0 0 0
17 7 1 0 0 0 0
18 6 1 0 0 0 0
19 15 1 0 0 0 0
19 16 1 0 0 0 0
20 1 1 1 0 0 0
20 9 1 0 0 0 0
20 14 1 0 0 0 0
21 4 1 0 0 0 0
21 8 1 0 0 0 0
22 11 1 1 0 0 0
22 17 1 0 0 0 0
22 19 1 0 0 0 0
22 21 1 0 0 0 0
23 5 1 0 0 0 0
23 15 1 0 0 0 0
23 20 1 0 0 0 0
24 11 1 0 0 0 0
13 25 1 1 0 0 0
16 26 1 6 0 0 0
17 27 1 6 0 0 0
28 18 2 0 0 0 0
21 29 1 1 0 0 0
23 30 1 1 0 0 0
31 10 1 0 0 0 0
31 18 1 0 0 0 0
32 12 1 0 0 0 0
13 33 1 6 0 0 0
14 34 1 6 0 0 0
15 35 1 1 0 0 0
16 36 1 1 0 0 0
17 37 1 6 0 0 0
19 38 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0055927
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C1(COC(=O)C1)[C@@]1([H])CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@@]([H])(O)C[C@@]([H])(O)[C@]4(CO)[C@@]3([H])[C@]([H])(O)C[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C23H36O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h12-17,19,24-27,29-30H,2-11H2,1H3/t12?,13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1
> <INCHI_KEY>
GPAJSFBFHYEBLX-HVZYHUFESA-N
> <FORMULA>
C23H36O8
> <MOLECULAR_WEIGHT>
440.533
> <EXACT_MASS>
440.241018119
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
46.33565870929489
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one
> <JCHEM_LOGP>
-2.323332939
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.133422766629558
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.669587629805992
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7628146895734016
> <JCHEM_POLAR_SURFACE_AREA>
147.68
> <JCHEM_REFRACTIVITY>
109.21449999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R,3R,5S,7S,10R,11S,14R,15R,17R)-3,5,7,11,17-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]oxolan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$