Mrv0541 02241205382D          

 26 29  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
    4.1783   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809   -1.9099    0.0000 O   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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  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  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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  2 24  1  0  0  0  0
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  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3092

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3

> <INCHI_KEY>
BWMFRQKICHXLSH-UHFFFAOYSA-N

> <FORMULA>
C20H34O6

> <MOLECULAR_WEIGHT>
370.4804

> <EXACT_MASS>
370.23553882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.05917427558426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5,9,14-tetramethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁸]hexadecane-3,4,6,9,14,16-hexol

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-1.2144168193333333

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.93045432876323

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.038711053898012

> <JCHEM_PKA_STRONGEST_BASIC>
-2.936582011360435

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
94.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
grayanotoxin III

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3092

> <NAME>
Grayanotoxin III

> <CAS>
4678-45-9

> <SYNONYMS>
(3-beta,6-beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol; (3b,6b, 14R)-Grayanotoxane-3,5,6,10,14,16-hexol; (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol; Andromedol; Deacetylandromedotoxin; Deacylasebotoxin I; Grayanotoxane-3,5,6,10,14,16-hexol

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

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