Mrv0541 05061308142D          

 34 38  0  0  0  0            999 V2000
   -3.2819   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747    1.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -1.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486    1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819    1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    2.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 24 25  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029052

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)CCC(O)C(C)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h17,21-23,30,32H,7-16H2,1-6H3

> <INCHI_KEY>
HJQFQTJAYYPCLS-UHFFFAOYSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.6567

> <EXACT_MASS>
472.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.34501995513754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.063159739333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.268089096300393

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.484712853588135

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829139530257

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
131.53459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan]-1'(10')-en-12'-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,17alpha,23R)-17,23-Epoxy-3,29-dihydroxy-27-norlanost-8-ene-15,24-dione

$$$$