Mrv1652307301920072D          

 30 35  0  0  1  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  1  0  0  0  0  0  0  0  0  0
    5.5514   -0.7062    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    8.2937   -1.7458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7470   -1.0565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4701   -1.6978    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    9.5707   -1.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0998   -0.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9646   -1.2861    0.0000 C   0  0  1  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
    4.6734   -0.5142    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  6  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  1  0  0  0
 18  5  2  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  1  0  0  0
 21  9  1  6  0  0  0
 20 21  1  0  0  0  0
 22 14  1  6  0  0  0
 20 22  1  0  0  0  0
 23 14  1  0  0  0  0
 24 17  1  6  0  0  0
 24 23  1  0  0  0  0
 25  3  1  6  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 21 25  1  0  0  0  0
 26  4  1  6  0  0  0
 26 11  1  0  0  0  0
 22 26  1  0  0  0  0
 26 24  1  0  0  0  0
 27 12  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  6  0  0  0
 29 15  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 27 30  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB000369

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@H]1[C@H]2C(C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23?,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
WQLVFSAGQJTQCK-YACKRWMVSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.63

> <EXACT_MASS>
414.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.24906953335523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <JCHEM_LOGP>
4.927305454

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3962771891939112

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
120.2659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000369

> <GENERIC_NAME>
Yamogenin

$$$$