Mrv0541 05061308122D          

 33 37  0  0  0  0            999 V2000
    2.3063    1.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638    2.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -1.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893    0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9306    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9181    0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    0.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    2.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -1.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 18  1  2  0  0  0  0
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 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028969

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=C)C1CCC2(CO)C1C1CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3

> <INCHI_KEY>
TWKNDDJHVQUEJF-UHFFFAOYSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.7162

> <EXACT_MASS>
458.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.53951850254364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-4,17-diol

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.936464257333335

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.256180446675529

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.463837997637619

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362689

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.19849999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-4,17-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heliantriol B2

> <CAS>
61229-18-3

$$$$