Mrv2104 06072104182D          

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   -2.1586    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2998   -1.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.1611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7316   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -0.7548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7335    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.3346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7335   -0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0189   -0.3345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0189    0.4903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6956   -0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    0.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    0.9028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0231    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    1.7098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3153    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5703    3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    0.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245    0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    0.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5863   -1.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1582   -1.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3886   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -2.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
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 29 30  1  0  0  0  0
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 36 33  1  0  0  0  0
 10 32  1  0  0  0  0
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 33 11  1  0  0  0  0
 33  7  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000012

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/s2

> <INCHI_KEY>
FVWJYYTZTCVBKE-YYHFAXQKNA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.964783331866054e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.71670700590897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.167275324333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.849606698531858

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6518587038951265

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.683

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betulin

> <JCHEM_VEBER_RULE>
0

$$$$