Mrv0541 05061308362D          

 34 38  0  0  0  0            999 V2000
    1.8845    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -0.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -2.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -3.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9309   -2.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -2.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    3.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154   -0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029525

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1CC(C)C2(CCC3(C)C4=C(CCC23C)C2(C)CCC(=O)C(CO)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O5/c1-6-21(32)22-15-18(2)29(34-22)14-13-26(4)20-7-8-23-25(3,19(20)9-12-27(26,29)5)11-10-24(33)28(23,16-30)17-31/h18,22-23,30-31H,6-17H2,1-5H3

> <INCHI_KEY>
DIKWKAQBKMFLHS-UHFFFAOYSA-N

> <FORMULA>
C29H44O5

> <MOLECULAR_WEIGHT>
472.6567

> <EXACT_MASS>
472.318874518

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
54.90642618660025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.857292189666666

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270020519486955

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.573736955302948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.853352747664827

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
131.94779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(17alpha,23S)-Epoxy-28,29-dihydroxy-27-norlanost-8-ene-3,24-dione

$$$$