Mrv0541 02241220432D
30 33 0 0 1 0 999 V2000
-1.2354 -3.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 -2.4985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1735 -2.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -1.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -0.9293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2156 -0.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7676 0.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5325 -1.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 1.2531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9252 1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 2.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 2.2451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 2.6576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0950 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8094 2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 2.2451 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2384 1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 2.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2943 1.4246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8463 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0789 1.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 -0.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 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
6 7 1 6 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
12 7 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 6 0 0 0
15 16 1 0 0 0 0
16 17 1 6 0 0 0
16 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
21 22 1 0 0 0 0
20 23 1 6 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
15 26 1 0 0 0 0
12 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
6 28 1 0 0 0 0
26 29 1 6 0 0 0
5 30 1 6 0 0 0
M END
> <DATABASE_ID>
FDB001850
> <DATABASE_NAME>
foodb
> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21-,22?,23+,25-,26+,27+,28+,29-/m1/s1
> <INCHI_KEY>
YSKVBPGQYRAUQO-NEWNUQLJSA-N
> <FORMULA>
C29H50O
> <MOLECULAR_WEIGHT>
414.7067
> <EXACT_MASS>
414.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.295486760301046
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.92
> <JCHEM_LOGP>
7.844476792000004
> <ALOGPS_LOGS>
-7.27
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
129.7661
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.21e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,11R,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB001850
> <GENERIC_NAME>
Stigmast-7-en-3-ol
$$$$