Mrv0541 02241215232D          

 33 36  0  0  0  0            999 V2000
   11.7616   -3.8310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7616   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0471   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -5.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9037   -3.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182   -3.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   -3.8310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3326   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0471   -3.4185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0471   -2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606   -2.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4760   -2.5935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4760   -3.4185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2606   -3.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7455   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2606   -1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9751   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6896   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4040   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1185   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1185   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0471   -4.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7616   -3.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4760   -4.2435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4760   -1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575   -2.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5461   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4040   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
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  1 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 12 27  1  6  0  0  0
  1 28  1  1  0  0  0
 17 29  1  6  0  0  0
 16 30  1  1  0  0  0
 15 31  1  6  0  0  0
 20 32  1  6  0  0  0
 23 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032005

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
QQIOPZFVTIHASB-SRGSQMPJSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.6093331899875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.967154075000002

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.087826253912493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817440235063846

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.11369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ergost-4-en-3-one

$$$$