Mrv1652307172020142D          

 33 36  0  0  0  0            999 V2000
 9999.976210000.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2638 9999.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.1530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9998.7406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8374 9998.7328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8374 9997.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5519 9997.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9997.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9789 9999.9780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7635 9998.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2483 9999.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.2330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510001.4685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10003.624210001.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810001.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210000.6435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9  3  2  0  0  0  0
 10 16  2  0  0  0  0
  7 15  1  0  0  0  0
 15  2  1  1  0  0  0
 13 15  1  0  0  0  0
 13  5  1  6  0  0  0
 18 14  1  0  0  0  0
 14  4  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 14 20  1  0  0  0  0
 20  6  1  6  0  0  0
 11 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB018055

> <DATABASE_NAME>
foodb

> <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)CC[C@@H](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-IMUDCKKOSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48387275294772

> <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,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]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>
124.11369999999995

> <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,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB018055

> <GENERIC_NAME>
(24R)-Ergost-4-en-3-one

$$$$