Mrv1652309272007292D          

 35 39  0  0  0  0            999 V2000
 9999.9762 9998.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.839110000.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9998.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.1351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9999.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264410000.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549910000.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5499 9999.7278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2644 9999.3154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8374 9999.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.5519 9998.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2664 9998.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6055 9997.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6477 9997.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8448 9998.4795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.4078 9998.4829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1223 9998.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978910000.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9788 9999.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.7635 9999.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.248310000.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763510000.8078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763510001.6328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479210002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192810001.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210001.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337810002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624210000.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908510002.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049910002.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479210001.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8347 9997.7681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 11  1  0  0  0  0
 11  5  1  1  0  0  0
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 12 17  1  0  0  0  0
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 18  3  1  1  0  0  0
 12  2  1  1  0  0  0
 10  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
 20  4  1  1  0  0  0
 21  1  1  6  0  0  0
 17 35  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB014438

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CCC(=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h20,22-26,32H,3,9-19H2,1-2,4-8H3/t22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
BDHQMRXFDYJGII-UEBIAWITSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.664181224475705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
7.892615146

> <ALOGPS_LOGS>
-6.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489408976606935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351325136321267

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.50929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014438

> <GENERIC_NAME>
24-Methylenecycloartan-3-ol

$$$$