Mrv0541 05061307522D          

 33 37  0  0  0  0            999 V2000
    3.7218    4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    3.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3335    2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4769    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3335    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    4.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7625    1.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    2.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809    2.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7624    3.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028549

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C4(C)CCC5C(C)(C)C(O)CCC5(C)C4C(O)CC3(O)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O3/c1-24(2)13-14-26(5)15-16-29(8)28(7)12-9-20-25(3,4)22(32)10-11-27(20,6)23(28)19(31)17-30(29,33)21(26)18-24/h19-23,31-33H,9-18H2,1-8H3

> <INCHI_KEY>
PVMLWBWORNCCPQ-UHFFFAOYSA-N

> <FORMULA>
C30H52O3

> <MOLECULAR_WEIGHT>
460.7321

> <EXACT_MASS>
460.39164553

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
56.286894723260914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-docosahydropicene-3,12b,14-triol

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.345815477666667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.993619228994675

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.002501442812047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351222161257085

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
134.0573

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,11,14b-octamethyl-tetradecahydro-1H-picene-3,12b,14-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,11alpha,13beta)-3,11,13-Oleananetriol

> <CAS>
85643-69-2

> <SYNONYMS>
3,11,13-Oleananetriol

$$$$