Mrv0541 02231219072D          

 33 36  0  0  1  0            999 V2000
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   12.8516  -12.8095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5660  -13.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2805  -11.9845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660  -11.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -13.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094  -12.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094  -11.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4240  -11.5719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4240  -10.7469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7094  -10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -10.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086  -11.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6936  -11.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086  -10.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1371  -13.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5102   -9.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4636   -9.7073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2805  -11.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2705   -9.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5255   -8.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3325   -8.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9713  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9115   -9.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.0354   -7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5660  -14.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5102  -12.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2918  -12.6564    0.0000 O   0  0  0  0  0  0  0  0  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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  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
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
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 17 20  1  0  0  0  0
  5 21  1  1  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 17 25  1  6  0  0  0
 20 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30  3  1  0  0  0  0
 31  3  1  0  0  0  0
 11 32  1  6  0  0  0
 33 32  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022612

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/t21-,22-,25?,26+,28-,29-,30-/m1/s1

> <INCHI_KEY>
PGGIMLIQOHYFIS-DHVLVQQASA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.7009

> <EXACT_MASS>
440.36543078

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.1358894430741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
6.739748867666669

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378682543879

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069734690904998

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
135.3365

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,14R,15R)-5-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022612

> <GENERIC_NAME>
4,4-Dimethyl-14a-formyl-5a-cholesta-8,24-dien-3b-ol

$$$$