Mrv1652309042000332D          

 34 37  0  0  1  0            999 V2000
   -0.2693   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099   -0.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875   -0.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8384   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863   -0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9915    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    0.9368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2771    0.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8462    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979   -1.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3966   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.7877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3888   -1.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0875   -0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    2.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0992   -1.5379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0016   -2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0532   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    1.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -1.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    1.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0751    0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -2.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242    2.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 20 23  1  0  0  0  0
 11 32  1  6  0  0  0
 15 33  1  6  0  0  0
 18 34  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB004614

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1

> <INCHI_KEY>
MBZYKEVPFYHDOH-BQNIITSRSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.7333

> <EXACT_MASS>
428.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.820822686353566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
8.112252002333333

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.553786825962863

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806973642323843

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.6947

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004614

> <GENERIC_NAME>
3beta-Lanostenol

$$$$