Mrv0541 05061310192D
33 37 0 0 0 0 999 V2000
-0.6986 3.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 3.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6353 -1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6328 -0.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9511 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2300 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7890 2.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 1.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5061 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 2.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8066 2.4031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13 9 1 0 0 0 0
14 9 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
19 10 1 0 0 0 0
20 18 1 0 0 0 0
21 11 1 0 0 0 0
22 18 1 0 0 0 0
23 12 1 0 0 0 0
24 19 1 0 0 0 0
24 20 1 0 0 0 0
25 1 1 0 0 0 0
25 2 1 0 0 0 0
25 13 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 21 1 0 0 0 0
26 23 1 0 0 0 0
27 5 1 0 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
27 22 1 0 0 0 0
28 6 1 0 0 0 0
28 17 1 0 0 0 0
28 22 1 0 0 0 0
29 7 1 0 0 0 0
29 16 1 0 0 0 0
29 24 1 0 0 0 0
29 28 1 0 0 0 0
30 8 1 0 0 0 0
30 14 1 0 0 0 0
30 19 1 0 0 0 0
31 20 1 0 0 0 0
32 23 1 0 0 0 0
33 25 1 0 0 0 0
33 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017535
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCC(C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C)C1(C)CCCC(C)(C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3
> <INCHI_KEY>
PVLHOJXLNBFHDX-UHFFFAOYSA-N
> <FORMULA>
C30H52O3
> <MOLECULAR_WEIGHT>
460.7321
> <EXACT_MASS>
460.39164553
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
56.20143078096016
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol
> <ALOGPS_LOGP>
5.49
> <JCHEM_LOGP>
5.628106173666667
> <ALOGPS_LOGS>
-6.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.489433387216867
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.908312090145593
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349369833465413
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
134.71189999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.44e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,10,11-pentamethyl-14-(2,6,6-trimethyloxan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,16-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017535
> <GENERIC_NAME>
Panaxadiol
$$$$