Mrv0541 02241204052D
30 33 0 0 1 0 999 V2000
12.2595 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5450 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2595 -3.9551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0442 -5.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8305 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5450 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.0442 -3.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5450 -3.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4040 -3.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5291 -4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1161 -5.1926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8305 -3.9551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8305 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2595 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2991 -2.9156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1161 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4016 -4.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1161 -4.3676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1061 -2.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7470 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4016 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 -5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6581 -3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4651 -3.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9727 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0171 -3.7988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8241 -3.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7622 -4.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3761 -4.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 1 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 6 0 0 0
7 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 1 0 0 0
15 19 1 0 0 0 0
15 20 1 6 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
19 23 1 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 6 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 16 1 0 0 0 0
22 24 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047969
> <DATABASE_NAME>
MIME
> <SMILES>
CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H48O3/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/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1
> <INCHI_KEY>
OQIJRBFRXGIHMI-KZQGXEQDSA-N
> <FORMULA>
C27H48O3
> <MOLECULAR_WEIGHT>
420.6682
> <EXACT_MASS>
420.360345402
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
52.35373058509115
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
4.850978828333337
> <ALOGPS_LOGS>
-5.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.296339908541825
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832287471465
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5094044981698359
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
123.21069999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol
> <JCHEM_VEBER_RULE>
0
$$$$