Mrv0541 02231218582D          

 32 32  0  0  1  0            999 V2000
   15.3282   -9.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3282  -10.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6142  -10.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0427  -10.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0427  -11.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7572  -11.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7572  -12.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0427  -12.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718  -12.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718  -13.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863  -14.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863  -14.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4718  -15.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9002  -15.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148  -14.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3293  -15.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0438  -14.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7583  -15.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7583  -16.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4729  -14.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4729  -14.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1868  -13.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1868  -12.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9013  -12.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4729  -12.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7583  -12.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0438  -12.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0438  -13.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0438  -11.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3293  -12.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148  -11.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6148  -12.5105    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035109

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C=C(/C)CC\C=C(\C)CC[C@]1([H])OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15-,26-16+,27-20+,28-21-/t29-/m0/s1

> <INCHI_KEY>
QYIMSPSDBYKPPY-CBMIWKPVSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
55.19730311696273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane

> <ALOGPS_LOGP>
8.58

> <JCHEM_LOGP>
9.443276314333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2224203123390325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
143.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2,2-dimethyl-3-[(3Z,7E,11Z,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaen-1-yl]oxirane

> <JCHEM_VEBER_RULE>
0

> <NAME>
(S)-2,3-Epoxysqualene

> <CAS>
9029-62-3

> <SYNONYMS>
(3S)-2,3-epoxy-2,3-dihydrosqualene

$$$$