Mrv0541 08291401012D          

 38 43  0  0  1  0            999 V2000
    1.8948    1.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444    3.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    3.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   -0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9160    0.4450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6875    2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    0.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4581    1.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.1946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0612   -1.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7931   -0.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7824   -0.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2584   -1.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0206   -0.0896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3786   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4060    0.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5267    0.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4635    2.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    1.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352    1.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377   -1.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911   -0.7222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -1.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -0.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6370    1.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2797   -0.2030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    0.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
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 13  3  1  1  0  0  0
 13  8  1  0  0  0  0
 14  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  4  1  1  0  0  0
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 19  5  1  6  0  0  0
 20  9  1  0  0  0  0
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 15 27  1  1  0  0  0
 28 16  2  0  0  0  0
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 22 31  1  6  0  0  0
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 34 16  1  0  0  0  0
 17 34  1  1  0  0  0
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 24 35  1  6  0  0  0
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 15 37  1  1  0  0  0
 17 38  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4066

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]1(OC(=O)C2=CC=CN2)[C@](O)(C(C)C)[C@]2(C)[C@]3(O)C[C@@]4(C)[C@@]5(O)CC[C@]([H])(C)[C@@]([H])(O)[C@]5(O3)[C@]2(O)[C@@]14O

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1

> <INCHI_KEY>
JJSYXNQGLHBRRK-YSOSZROBSA-N

> <FORMULA>
C25H35NO9

> <MOLECULAR_WEIGHT>
493.5467

> <EXACT_MASS>
493.231181723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55906351137101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0¹,⁶.0⁷,¹³.0¹⁰,¹⁴]pentadecan-12-yl 1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.10185210766666547

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.852682060247172

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.223243679962478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4100629455048983

> <JCHEM_POLAR_SURFACE_AREA>
172.69999999999996

> <JCHEM_REFRACTIVITY>
119.06289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ryania

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4066

> <NAME>
Ryanodine

> <CAS>
15662-33-6

> <SYNONYMS>
Ryania

> <TYPES>
Organic Compound; Pesticide; Ester; Insecticide; Plant Toxin; Natural Compound

$$$$