Mrv1652305152117302D
38 41 0 0 1 0 999 V2000
-0.6188 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3275 3.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3297 2.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 0.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 3.9887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 1.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0816 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 0.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 2.2736 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7314 1.3382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1618 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 2.8973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8116 2.2736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1589 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 3.0905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6990 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 2.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 1.4941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8889 1.0264 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1913 1.9618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6188 1.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9720 1.9618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 3.6768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2380 3.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 3.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9690 0.0909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 2.7414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 3.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 1.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 3.0532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 2.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7668 3.8664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
12 1 2 0 0 0 0
12 11 1 0 0 0 0
13 2 1 1 0 0 0
14 11 1 0 0 0 0
15 9 1 0 0 0 0
17 16 1 0 0 0 0
18 13 1 0 0 0 0
19 16 1 0 0 0 0
22 3 1 0 0 0 0
22 4 1 0 0 0 0
22 15 1 0 0 0 0
22 17 1 0 0 0 0
23 5 1 6 0 0 0
23 10 1 0 0 0 0
23 14 1 0 0 0 0
23 17 1 0 0 0 0
24 6 1 6 0 0 0
24 12 1 0 0 0 0
24 20 1 0 0 0 0
25 7 1 6 0 0 0
25 14 1 0 0 0 0
25 19 1 0 0 0 0
26 18 1 0 0 0 0
26 21 1 6 0 0 0
26 24 1 0 0 0 0
26 25 1 0 0 0 0
27 15 2 0 0 0 0
28 16 2 0 0 0 0
29 18 2 0 0 0 0
19 30 1 6 0 0 0
31 20 2 0 0 0 0
32 21 2 0 0 0 0
33 8 1 0 0 0 0
33 21 1 0 0 0 0
34 13 1 0 0 0 0
34 20 1 0 0 0 0
13 35 1 6 0 0 0
14 36 1 1 0 0 0
17 37 1 1 0 0 0
19 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025792
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)OC(=O)[C@]2(C)C(=C)C[C@@]3([H])[C@]4(C)CCC(=O)C(C)(C)[C@@]4([H])C(=O)[C@@]([H])(O)[C@]3(C)[C@]2(C(=O)OC)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(21(32)33-8)18(29)13(2)34-20(31)24(12,26)6/h13-14,17,19,30H,1,9-11H2,2-8H3/t13-,14-,17+,19+,23-,24-,25+,26-/m0/s1
> <INCHI_KEY>
DTCVESNFTXDLOC-IIWCYKIJSA-N
> <FORMULA>
C26H34O8
> <MOLECULAR_WEIGHT>
474.55
> <EXACT_MASS>
474.225368055
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
48.877663688428626
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1S,2R,4S,7R,10S,11S,16S,18S)-18-hydroxy-1,4,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-2-carboxylate
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
3.1278697356666676
> <ALOGPS_LOGS>
-3.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.532015603799135
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.898571965748651
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7174471055328135
> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002
> <JCHEM_REFRACTIVITY>
119.82179999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.09e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,4S,7R,10S,11S,16S,18S)-18-hydroxy-1,4,7,11,15,15-hexamethyl-8-methylidene-3,6,14,17-tetraoxo-5-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadecane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$