Mrv1533005141521402D
30 33 0 0 0 0 999 V2000
0.9747 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1181 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -7.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2615 -6.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0152 -7.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5672 -6.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3742 -6.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6291 -7.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4361 -7.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9881 -6.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7951 -7.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0501 -7.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4980 -8.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6910 -8.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8570 -8.0552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9947 -6.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5704 -6.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7332 -6.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9262 -5.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -8.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0771 -7.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 -7.8107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -5.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3478 -5.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4021 -7.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -7.9280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -7.9280 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
3 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
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
15 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
13 21 1 0 0 0 0
21 22 1 0 0 0 0
10 22 1 0 0 0 0
12 23 1 0 0 0 0
11 24 1 0 0 0 0
24 25 1 0 0 0 0
8 25 1 0 0 0 0
9 26 2 0 0 0 0
26 27 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
6 29 1 0 0 0 0
2 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030473
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3
> <INCHI_KEY>
OGQJUYXFIOFTMA-UHFFFAOYSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.702
> <EXACT_MASS>
412.370516166
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
53.32606366559626
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol
> <ALOGPS_LOGP>
7.60
> <JCHEM_LOGP>
7.406625401
> <ALOGPS_LOGS>
-5.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378667739605
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069737073069677
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
130.0696
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.62e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB030473
> <GENERIC_NAME>
4,4-dimethyl-5-α-cholesta-8,14-dien-3-β-ol
$$$$