Mrv0541 02241205382D          

 25 28  0  0  0  0            999 V2000
    0.5633    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555    0.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579   -0.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2826   -0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -1.2888    0.0000 O   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  1  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
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  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3091

> <DATABASE_NAME>
t3db

> <SMILES>
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(=C)C2CCC1C3O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3

> <INCHI_KEY>
KEOQZUCOGXIEQR-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.43284393540922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,14,16-pentol

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.28841213233333374

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.03509417164079

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.064008824432658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9367789973172886

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
93.1468

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,14,16-pentol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3091

> <NAME>
Grayanotoxin II

> <CAS>
4678-44-8

> <SYNONYMS>
(3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol; Deacetylanhydroandromedotoxin; G-II

> <TYPES>
Organic Compound; Plant Toxin; Natural Compound

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