Mrv0541 02241208292D
32 36 0 0 0 0 999 V2000
-1.6001 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -1.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1081 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3686 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 0.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 0.9439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -1.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -2.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0256 -0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 -1.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 -1.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2051 -1.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0409 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7796 -2.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 -3.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -3.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -3.8169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9293 3.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3396 3.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 2.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 3.4885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 27 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
22 23 1 0 0 0 0
22 24 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
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019400
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCCC(C)(C)O)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h20-24,31-32H,8-19H2,1-7H3
> <INCHI_KEY>
VUMUFIITBXMVIJ-UHFFFAOYSA-N
> <FORMULA>
C30H52O2
> <MOLECULAR_WEIGHT>
444.7327
> <EXACT_MASS>
444.396730908
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
56.31039459266575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <ALOGPS_LOGP>
6.07
> <JCHEM_LOGP>
6.482127175666665
> <ALOGPS_LOGS>
-6.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.489408976606935
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.530768466612972
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6950034723440405
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
133.01929999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.57e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-(6-hydroxy-6-methylheptan-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019400
> <GENERIC_NAME>
3beta-Cycloartane-3,25-diol
$$$$