Mrv0541 05061308492D          

 34 38  0  0  0  0            999 V2000
    5.5368   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5787   -3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7907   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596   -3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572   -3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777   -1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544   -1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2845   -1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726   -2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4613   -3.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996   -3.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3841   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8462   -2.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0352   -2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886   -2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -3.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -0.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8585   -2.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -1.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  2  0  0  0  0
 20  7  1  0  0  0  0
 21 14  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 23 11  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 13  1  0  0  0  0
 28  6  1  0  0  0  0
 28 19  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 17  1  0  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 31 20  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 21  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029829

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O5/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/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3

> <INCHI_KEY>
BQWYLPVWSPZWPN-UHFFFAOYSA-N

> <FORMULA>
C29H40O5

> <MOLECULAR_WEIGHT>
468.6249

> <EXACT_MASS>
468.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.0011556134978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.624510934666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.639047165130467

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.941729633820277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.823904986463729

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
131.80559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione

$$$$