Mrv1652305152117352D
35 38 0 0 1 0 999 V2000
-0.6369 3.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3539 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3563 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2677 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 0.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7064 1.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8076 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4555 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 1.9404 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1722 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 1.0193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7130 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2594 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4104 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 1.7952 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2040 1.3097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8884 2.2309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9423 1.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6081 1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5767 -0.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9843 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2193 2.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0959 0.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 0.6841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 0.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 1.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
13 1 2 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 11 1 0 0 0 0
16 9 1 0 0 0 0
17 14 1 0 0 0 0
21 2 1 0 0 0 0
21 3 1 0 0 0 0
21 16 1 0 0 0 0
21 17 1 0 0 0 0
22 4 1 6 0 0 0
22 10 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 12 1 0 0 0 0
23 15 1 0 0 0 0
24 6 1 6 0 0 0
24 13 1 0 0 0 0
24 18 1 0 0 0 0
25 7 1 1 0 0 0
25 18 1 0 0 0 0
25 19 1 0 0 0 0
26 19 1 0 0 0 0
26 20 1 6 0 0 0
26 23 1 0 0 0 0
26 24 1 0 0 0 0
27 14 2 0 0 0 0
28 16 2 0 0 0 0
29 18 2 0 0 0 0
30 19 2 0 0 0 0
31 20 2 0 0 0 0
25 32 1 6 0 0 0
33 8 1 0 0 0 0
33 20 1 0 0 0 0
15 34 1 1 0 0 0
17 35 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0025894
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC(=C)[C@]3(C)C(=O)[C@@](C)(O)C(=O)[C@]3(C(=O)OC)[C@]1(C)CC(=O)[C@@]1([H])C(C)(C)C(=O)CC[C@]21C
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O7/c1-13-11-15-22(4)10-9-16(28)21(2,3)17(22)14(27)12-23(15,5)26(20(31)33-8)19(30)25(7,32)18(29)24(13,26)6/h15,17,32H,1,9-12H2,2-8H3/t15-,17+,22-,23-,24-,25-,26+/m1/s1
> <INCHI_KEY>
AAEFHLQEFDWSRN-LTUMHGGBSA-N
> <FORMULA>
C26H34O7
> <MOLECULAR_WEIGHT>
458.551
> <EXACT_MASS>
458.230453435
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
47.92071353883304
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl (1R,2R,7R,10R,11S,13R,15S)-13-hydroxy-2,6,6,10,13,15-hexamethyl-16-methylidene-5,8,12,14-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-11-carboxylate
> <ALOGPS_LOGP>
3.00
> <JCHEM_LOGP>
3.5898479836666697
> <ALOGPS_LOGS>
-4.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.51836451677802
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.488399375586404
> <JCHEM_PKA_STRONGEST_BASIC>
-4.334774093483316
> <JCHEM_POLAR_SURFACE_AREA>
114.81
> <JCHEM_REFRACTIVITY>
119.0826999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,7R,10R,11S,13R,15S)-13-hydroxy-2,6,6,10,13,15-hexamethyl-16-methylidene-5,8,12,14-tetraoxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-11-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$