Mrv1652309272007332D          

 35 38  0  0  0  0            999 V2000
 9997.8391 9999.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.976210001.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9997.1267 9996.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.7383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.5515 9998.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.264210000.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9998.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.7413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.8398 9998.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8398 9998.9788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.978710000.2246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310001.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310002.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610002.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010001.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337610001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710001.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310000.4796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.478110000.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM016871

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[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/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1

> <INCHI_KEY>
LPZCCMIISIBREI-JXMPMKKESA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66526384346601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R,5Z)-5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
7.803870137000004

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
135.08769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-14-[(2R,5Z)-5-isopropylhept-5-en-2-yl]-2,6,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Sitosterol alpha1

> <CAS>
474-40-8

> <SYNONYMS>
alpha1-Sitosterol

$$$$