Mrv1652306262019462D          

 34 37  0  0  0  0            999 V2000
 9999.976210000.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1260 9999.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9998.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4115 9997.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1260 9997.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.263810000.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549310000.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9999.1702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8371 9998.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8371 9997.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5516 9997.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9997.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978410000.0037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9783 9999.1787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7630 9998.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2478 9999.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763010000.2587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763010001.0837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.478710001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049310001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310001.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908010002.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710001.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.623710002.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192310002.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337310001.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.478710000.6712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2640 9999.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2661 9998.7577    0.0000 C   0  0  1  0  0  0  0  0  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
 10 11  1  0  0  0  0
  8  3  1  1  0  0  0
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 11 12  1  0  0  0  0
 12  4  1  6  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
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 21 20  1  0  0  0  0
 18  5  1  6  0  0  0
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 17  1  1  1  0  0  0
 12 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 18  1  0  0  0  0
 34 33  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012493

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC\C(=C\C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
OSELKOCHBMDKEJ-WGMIZEQOSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.631688124106894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.4388973106666665

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.6161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012493

> <GENERIC_NAME>
D5-Avenasterol

$$$$