Mrv0541 08291401032D          

 33 34  0  0  1  0            999 V2000
    5.5146   -0.8867    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
    0.4660   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -4.2940    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
    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
    1.2506   -2.9350    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  1  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
    1.3117   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637   -2.3829    0.0000 C   0  0  1  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
    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
    2.9678   -3.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4222   -3.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.9852    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
    5.2175   -2.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.1280    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
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  3  1  1  0  0  0
 15  8  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21 14  1  0  0  0  0
 21 19  1  1  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  6  0  0  0
 27  6  1  0  0  0  0
 27 14  1  0  0  0  0
 28 12  1  0  0  0  0
 28 19  1  0  0  0  0
 16 29  1  6  0  0  0
 29 18  1  0  0  0  0
 30  7  1  0  0  0  0
 14 31  1  6  0  0  0
 16 32  1  1  0  0  0
 17 33  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D4078

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO7/c1-7-13(2)18(23)29-16-9-11-22-10-8-15(17(16)22)12-28-19(24)21(26,14(3)27-6)20(4,5)25/h7-8,14,16-17,25-26H,9-12H2,1-6H3/b13-7-/t14-,16-,17+,21+/m0/s1

> <INCHI_KEY>
QHOZSLCIKHUPSU-PNFBIMPKSA-N

> <FORMULA>
C21H33NO7

> <MOLECULAR_WEIGHT>
411.4892

> <EXACT_MASS>
411.225702415

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.352033633038566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.3276952496666659

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.54820733944122

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.538190127297977

> <JCHEM_PKA_STRONGEST_BASIC>
7.135899253754255

> <JCHEM_POLAR_SURFACE_AREA>
105.53000000000002

> <JCHEM_REFRACTIVITY>
108.12859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4078

> <NAME>
Lasiocarpine

> <CAS>
303-34-4

> <SYNONYMS>
(-)-Lasiocarpine; 7-Angelyl-9-lasiocarpylheliotridine; 7-Angelyleuropine; Europine 7-angelate

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

$$$$