Mrv0541 05061307222D
30 34 0 0 0 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 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
-0.5606 0.0982 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
6.7202 3.2810 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
7.2266 3.9323 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
-0.2803 0.8741 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
-0.8121 1.5048 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
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
8 7 1 0 0 0 0
9 7 1 0 0 0 0
11 10 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
17 16 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
19 8 1 0 0 0 0
20 3 2 0 0 0 0
20 9 1 0 0 0 0
21 4 1 0 0 0 0
22 12 1 0 0 0 0
22 20 1 0 0 0 0
23 10 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
24 21 1 0 0 0 0
25 11 1 0 0 0 0
26 5 1 0 0 0 0
26 16 1 0 0 0 0
26 22 1 0 0 0 0
27 6 1 0 0 0 0
27 14 1 0 0 0 0
27 25 1 0 0 0 0
27 26 1 0 0 0 0
28 15 1 0 0 0 0
28 18 1 0 0 0 0
28 23 1 0 0 0 0
29 17 1 0 0 0 0
29 18 1 0 0 0 0
29 25 1 0 0 0 0
29 28 1 0 0 0 0
30 24 2 0 0 0 0
M END
> <DATABASE_ID>
FDB011973
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(=C)C1CCC2(C)C3CCC4C(C)C(=O)CCC44CC34CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19,21-23,25H,3,7-18H2,1-2,4-6H3
> <INCHI_KEY>
CFOXQEZGDCZKBP-UHFFFAOYSA-N
> <FORMULA>
C29H46O
> <MOLECULAR_WEIGHT>
410.6749
> <EXACT_MASS>
410.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
51.835885013237785
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
> <ALOGPS_LOGP>
6.34
> <JCHEM_LOGP>
7.613109453333333
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.411882588284435
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
125.63739999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.96e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,12,16-trimethyl-15-(6-methylhept-1-en-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011973
> <GENERIC_NAME>
(4alpha,5alpha)-4,14-Dimethyl-9,19-cyclocholest-20-en-3-one
$$$$