Mrv1572004191601462D          

 30 36  0  0  0  0            999 V2000
   11.9437   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4036   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5935   -3.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8636   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 19  5  2  0  0  0  0
 19  9  1  0  0  0  0
 20  6  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  1  0  0  0  0
 21 13  2  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 13  1  0  0  0  0
 23 16  2  0  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 25 17  1  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27  7  2  0  0  0  0
 27 19  1  0  0  0  0
 28  8  2  0  0  0  0
 28 20  1  0  0  0  0
 29 17  2  0  0  0  0
 29 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 18  2  0  0  0  0
 30 22  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006119

> <DATABASE_NAME>
chemdb

> <SMILES>
C1=CC=C2C(C=CC3=CC4=CC5=C(C=C6C=CC7=CC=CC=C7C6=C5)C=C4C=C23)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H18/c1-3-7-27-19(5-1)9-11-21-13-23-16-26-18-30-22(12-10-20-6-2-4-8-28(20)30)14-24(26)15-25(23)17-29(21)27/h1-18H

> <INCHI_KEY>
XSTMLGGLUNLJRY-UHFFFAOYSA-N

> <FORMULA>
C30H18

> <MOLECULAR_WEIGHT>
378.474

> <EXACT_MASS>
378.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
45.96335659838306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacyclo[16.12.0.0³,¹⁶.0⁵,¹⁴.0⁶,¹¹.0²⁰,²⁹.0²¹,²⁶]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
7.910106355999998

> <ALOGPS_LOGS>
-9.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
124.75919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacyclo[16.12.0.0³,¹⁶.0⁵,¹⁴.0⁶,¹¹.0²⁰,²⁹.0²¹,²⁶]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene

> <JCHEM_VEBER_RULE>
1

> <NAME>
BETA-IONONE EPOXIDE

> <CAS>
23267-57-4

> <SYNONYMS>
5,6-Epoxy-7-megastigmen-9-one

$$$$