Mrv1652305152102082D
42 45 0 0 1 0 999 V2000
3.5076 -1.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1296 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9335 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 1.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8798 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 1.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8905 1.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0067 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4615 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -0.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 3.0488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 -1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 -1.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0069 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -0.2643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 0.4281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2195 3.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6603 -0.5177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6298 1.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6307 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 4.0802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8317 3.5092 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0285 2.7080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0842 1.0692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4370 1.1654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7786 -1.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -1.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 4.4210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 4.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 3.7394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8208 2.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 -1.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4330 2.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9823 0.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 4.6512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 -0.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 0.5346 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6240 3.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 4.3104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
15 3 1 0 0 0 0
16 10 2 0 0 0 0
16 12 1 0 0 0 0
17 6 1 0 0 0 0
17 14 1 0 0 0 0
18 11 1 0 0 0 0
19 13 1 0 0 0 0
20 11 1 0 0 0 0
20 16 1 0 0 0 0
21 10 1 0 0 0 0
22 17 2 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 4 1 6 0 0 0
26 7 1 0 0 0 0
26 8 1 0 0 0 0
26 22 1 0 0 0 0
27 5 1 1 0 0 0
27 9 1 0 0 0 0
27 18 1 0 0 0 0
27 21 1 0 0 0 0
28 12 2 0 0 0 0
29 15 2 0 0 0 0
19 30 1 6 0 0 0
23 31 1 6 0 0 0
24 32 1 6 0 0 0
33 13 1 0 0 0 0
33 25 1 0 0 0 0
34 15 1 0 0 0 0
20 34 1 1 0 0 0
21 35 1 1 0 0 0
25 35 1 1 0 0 0
18 36 1 6 0 0 0
19 37 1 1 0 0 0
20 38 1 6 0 0 0
21 39 1 1 0 0 0
23 40 1 6 0 0 0
24 41 1 1 0 0 0
25 42 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006677
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])C=C(C=O)[C@@]([H])(C[C@]3([H])C4=C(CC[C@]4(C)CC[C@@]23C)C(C)C)OC(C)=O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3/t18-,19-,20-,21+,23+,24-,25+,26-,27-/m1/s1
> <INCHI_KEY>
SEBFACPAABUJNW-JGSLRZJPSA-N
> <FORMULA>
C27H40O8
> <MOLECULAR_WEIGHT>
492.609
> <EXACT_MASS>
492.272318248
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
52.42636487469827
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate
> <ALOGPS_LOGP>
1.75
> <JCHEM_LOGP>
1.745201015999999
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.40306463554909
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.245759001804078
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580879352097
> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002
> <JCHEM_REFRACTIVITY>
128.50149999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5aR,6S,9R,10aR)-8-formyl-1-isopropyl-3a,5a-dimethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$