Mrv2104 01142306222D
31 33 0 0 0 0 999 V2000
-3.6704 2.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1401 3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4828 2.7615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 1.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2581 2.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0386 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
2 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
3 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
16 22 1 0 0 0 0
22 23 2 0 0 0 0
13 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332921
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC1=CC2=C(C=CC(C)(CCC3OC3(C)C)O2)C(O[Si](C)(C)C(C)(C)C)=C1
> <INCHI_IDENTIFIER>
InChI=1/C27H44O3Si/c1-10-11-12-13-20-18-22-21(23(19-20)30-31(8,9)25(2,3)4)14-16-27(7,28-22)17-15-24-26(5,6)29-24/h14,16,18-19,24H,10-13,15,17H2,1-9H3
> <INCHI_KEY>
FHYPVPRDAKERBJ-UHFFFAOYNA-N
> <FORMULA>
C27H44O3Si
> <MOLECULAR_WEIGHT>
444.731
> <EXACT_MASS>
444.305971812
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
52.891543124335044
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentyl-2H-chromen-5-yl}oxy)dimethylsilane
> <JCHEM_LOGP>
7.161599999999997
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.039466902096997
> <JCHEM_POLAR_SURFACE_AREA>
30.99
> <JCHEM_REFRACTIVITY>
128.28870000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl({2-[2-(3,3-dimethyloxiran-2-yl)ethyl]-2-methyl-7-pentylchromen-5-yl}oxy)dimethylsilane
> <JCHEM_VEBER_RULE>
1
$$$$