Mrv0541 02241215482D          

 32 35  0  0  0  0            999 V2000
   -2.1243   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -2.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -1.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1367    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511    3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0085    2.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121   -0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962   -0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8079   -1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -2.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657   -2.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716   -3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381   -2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099   -3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 25  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
  8 19  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029225

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,14,21-22,25-26,31-32H,8,10,12-13,15-19H2,1-7H3/b20-9+

> <INCHI_KEY>
AOXXVRDKZLRGTJ-AWQFTUOYSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74720335029008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <ALOGPS_LOGP>
7.43

> <JCHEM_LOGP>
6.063979707666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.618794118233346

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402356141891

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785394526847343

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
137.43599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5E)-7-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-5-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ganoderol B

> <CAS>
104700-96-1

$$$$