Mrv0541 02241204052D
30 33 0 0 1 0 999 V2000
8.5568 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2713 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9857 -5.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9857 -5.0843 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2713 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5568 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7002 -6.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4147 -5.9093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4147 -5.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7002 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -4.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -3.8468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4147 -3.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7002 -3.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9138 -4.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3987 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9138 -3.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2736 -3.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1687 -2.8072 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9757 -2.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9857 -4.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5277 -3.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3347 -3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8867 -3.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6167 -2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6937 -3.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6318 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8423 -6.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2458 -4.1320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 1 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
4 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 25 1 6 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
8 28 1 6 0 0 0
1 29 2 0 0 0 0
26 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029075
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1
> <INCHI_KEY>
KVJVJJWIEXCECB-JZGXDVPNSA-N
> <FORMULA>
C27H44O3
> <MOLECULAR_WEIGHT>
416.6365
> <EXACT_MASS>
416.329045274
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
50.786615311087246
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
5.012645295
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.41832287471465
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.14119467931331
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6026039801278201
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
123.00929999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029075
> <GENERIC_NAME>
7alpha,26-Dihydroxy-4-cholesten-3-one
$$$$