Mrv0541 08291401032D          

 32 33  0  0  1  0            999 V2000
    2.7966   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9626   -1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958   -2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2188   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036   -1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -2.3068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9007   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -1.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -1.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -0.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -2.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -2.0518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    1.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  6  2  0  0  0  0
 13  3  1  0  0  0  0
 14  7  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20 13  1  0  0  0  0
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 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  6  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 19  1  0  0  0  0
 20 26  1  6  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 15 28  1  1  0  0  0
 28 17  1  0  0  0  0
 29  6  1  0  0  0  0
 13 30  1  6  0  0  0
 15 31  1  6  0  0  0
 16 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM003037

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@]1([H])CCN2CC=C(COC(=O)[C@@](O)([C@]([H])(C)O)C(C)(C)O)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-/m0/s1

> <INCHI_KEY>
HRSGCYGUWHGOPY-LYHHMGRNSA-N

> <FORMULA>
C20H31NO7

> <MOLECULAR_WEIGHT>
397.4626

> <EXACT_MASS>
397.210052351

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.65543602576242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,7aR)-7-({[(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.6845687460000001

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.324421646611807

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.546860581751375

> <JCHEM_PKA_STRONGEST_BASIC>
7.135902656484478

> <JCHEM_POLAR_SURFACE_AREA>
116.53000000000002

> <JCHEM_REFRACTIVITY>
103.37739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
echimidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4077

> <NAME>
Echimidine

> <CAS>
520-68-3

> <SYNONYMS>
7-Angelyl-9-echimidinylretronecine

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

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