Mrv0541 05061306132D
30 35 0 0 0 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 7 1 0 0 0 0
16 1 1 0 0 0 0
16 7 1 0 0 0 0
16 15 1 0 0 0 0
17 2 1 0 0 0 0
18 5 1 0 0 0 0
18 13 1 0 0 0 0
19 8 1 0 0 0 0
19 13 1 0 0 0 0
20 6 1 0 0 0 0
21 9 1 0 0 0 0
21 20 1 0 0 0 0
22 14 1 0 0 0 0
22 20 1 0 0 0 0
23 14 1 0 0 0 0
24 17 1 0 0 0 0
24 23 1 0 0 0 0
25 3 1 0 0 0 0
25 10 1 0 0 0 0
25 18 1 0 0 0 0
25 21 1 0 0 0 0
26 4 1 0 0 0 0
26 11 1 0 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
27 12 1 0 0 0 0
27 17 1 0 0 0 0
28 15 1 0 0 0 0
28 27 1 0 0 0 0
29 19 2 0 0 0 0
30 23 1 0 0 0 0
30 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008600
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C(CC3C4CCC5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
> <INCHI_IDENTIFIER>
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3
> <INCHI_KEY>
VCYNHQOAZQMPOJ-UHFFFAOYSA-N
> <FORMULA>
C27H43NO2
> <MOLECULAR_WEIGHT>
413.6358
> <EXACT_MASS>
413.329379625
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
50.48063006555064
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-one
> <ALOGPS_LOGP>
4.45
> <JCHEM_LOGP>
5.222957830333334
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.541647886060023
> <JCHEM_POLAR_SURFACE_AREA>
38.33
> <JCHEM_REFRACTIVITY>
120.06869999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidine]-16-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB008600
> <GENERIC_NAME>
5alpha-Tomatidan-3-one
$$$$