Mrv0541 08291401092D          

 46 51  0  0  1  0            999 V2000
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   -1.1141   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8973    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716    4.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    1.5513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6283    2.5257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4446    2.5595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112    2.0041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8853    3.0969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9405    2.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8426    1.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2398    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2636    1.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6396    2.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1714    2.2237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0349    1.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7631    1.4340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3231    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7772    2.8201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    3.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969    3.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901    0.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850    3.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855    3.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    2.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9871    2.3995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1148    0.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    3.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2072    3.6021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003065

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O)[C@@]2([H])[C@@]3([H])C[C@]1(O)[C@@]([H])(OC)[C@]([H])(O)[C@]2(O)[C@@]1([H])[C@]([H])(OC)[C@@]2([H])[C@]33C1([H])N(CC)C[C@]2(COC)[C@]([H])(O)C[C@]3([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12?,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1

> <INCHI_KEY>
SQMGCPHFHQGPIF-NIMUZQPGSA-N

> <FORMULA>
C25H41NO9

> <MOLECULAR_WEIGHT>
499.5943

> <EXACT_MASS>
499.278131915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
52.54007726004899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,5,7,8,14-pentol

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-3.479645646

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.063144685213299

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.43689261113618

> <JCHEM_PKA_STRONGEST_BASIC>
9.450387030557978

> <JCHEM_POLAR_SURFACE_AREA>
141.31

> <JCHEM_REFRACTIVITY>
122.83119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,5,7,8,14-pentol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4105

> <NAME>
Aconine

> <CAS>
509-20-6

> <SYNONYMS>
Jesaconine

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

$$$$