Mrv0541 08291401092D          

 45 47  0  0  0  0            999 V2000
    3.0207    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207    4.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    5.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935    4.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    6.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    5.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012    5.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696    5.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966    3.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    2.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    4.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    3.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    1.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    3.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    0.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    0.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    0.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    4.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  0  0  0  0
 20 16  2  0  0  0  0
 21  3  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32  7  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 32 28  1  0  0  0  0
 33 18  1  0  0  0  0
 33 26  1  0  0  0  0
 33 30  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36 24  2  0  0  0  0
 37 31  2  0  0  0  0
 38 33  1  0  0  0  0
 39 22  1  0  0  0  0
 39 27  1  0  0  0  0
 40 23  1  0  0  0  0
 40 28  1  0  0  0  0
 41 24  1  0  0  0  0
 41 30  1  0  0  0  0
 42 29  1  0  0  0  0
 42 31  1  0  0  0  0
 43 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003066

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C1=C([H])\C(C)(C)C(CC(OC(C)=O)\C(C)=C([H])/C2C(OC(=O)C3=CC=CC=C3)C(C)CC2(O)C(OC(C)=O)C1C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-

> <INCHI_KEY>
BRVXVMOWTHQKHC-LVYIKVSWSA-N

> <FORMULA>
C33H44O9

> <MOLECULAR_WEIGHT>
584.6971

> <EXACT_MASS>
584.298533006

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.47047307356957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,9,11-tris(acetyloxy)-3a-hydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.3531758

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.427769054125982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4864938157252956

> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002

> <JCHEM_REFRACTIVITY>
156.39130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,9,11-tris(acetyloxy)-3a-hydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,5H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4106

> <NAME>
Euphornin

> <CAS>
80454-47-3

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound; PFAS; Phytotoxin

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