Mrv0541 05061308492D
32 36 0 0 0 0 999 V2000
7.8484 2.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5248 1.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
18 17 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
21 3 1 0 0 0 0
21 9 1 0 0 0 0
21 20 2 0 0 0 0
22 4 1 0 0 0 0
22 10 1 0 0 0 0
23 13 1 0 0 0 0
23 22 1 0 0 0 0
24 11 1 0 0 0 0
25 12 1 0 0 0 0
26 14 1 0 0 0 0
27 5 1 0 0 0 0
27 6 1 0 0 0 0
27 24 1 0 0 0 0
27 26 1 0 0 0 0
28 7 1 0 0 0 0
28 17 1 0 0 0 0
28 23 1 0 0 0 0
29 8 1 0 0 0 0
29 15 1 0 0 0 0
29 25 1 0 0 0 0
29 28 1 0 0 0 0
30 16 1 0 0 0 0
30 19 1 0 0 0 0
30 24 1 0 0 0 0
31 18 1 0 0 0 0
31 19 1 0 0 0 0
31 25 1 0 0 0 0
31 30 1 0 0 0 0
32 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014784
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC(C)=C(C)C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h22-26,32H,9-19H2,1-8H3
> <INCHI_KEY>
CIBNJPPYSPYHDB-UHFFFAOYSA-N
> <FORMULA>
C31H52O
> <MOLECULAR_WEIGHT>
440.744
> <EXACT_MASS>
440.401816286
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
56.87103922262245
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <ALOGPS_LOGP>
6.40
> <JCHEM_LOGP>
7.7910236510000015
> <ALOGPS_LOGS>
-6.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
136.31519999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.21e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-5-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014784
> <GENERIC_NAME>
Cyclobranol
$$$$