Mrv1652306031606242D          

 50 56  0  0  1  0            999 V2000
   -2.3320    4.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    1.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788    3.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810    1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179    2.5209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6172    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    0.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.2819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5527    0.9167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1984    1.0360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6560   -0.5085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7387    2.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8088    2.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    1.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8386    0.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3701    0.1147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7299    0.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3185    1.1392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0158    0.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3912    1.2896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7353    1.7188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191   -1.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    3.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -0.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    1.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342    0.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    2.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872    4.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    3.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9392    0.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3755    0.9764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614    0.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -1.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    1.3839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 17  2  1  1  0  0  0
 17  7  1  0  0  0  0
 17 14  1  0  0  0  0
 18  3  1  0  0  0  0
 18  6  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 24 11  1  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  1  0  0  0
 26 12  1  0  0  0  0
 26 19  1  0  0  0  0
 27  5  1  6  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 16  1  0  0  0  0
 30 20  1  0  0  0  0
 30 26  1  0  0  0  0
 31 21  1  0  0  0  0
 31 23  1  0  0  0  0
 31 27  1  0  0  0  0
 32 19  1  0  0  0  0
 32 24  1  0  0  0  0
 33 14  1  0  0  0  0
 33 15  1  0  0  0  0
 33 22  1  0  0  0  0
 23 34  1  1  0  0  0
 35 25  2  0  0  0  0
 27 36  1  1  0  0  0
 28 37  1  6  0  0  0
 29 38  1  6  0  0  0
 31 39  1  6  0  0  0
 32 40  1  6  0  0  0
 24 41  1  1  0  0  0
 41 25  1  0  0  0  0
 30 42  1  6  0  0  0
 42 32  1  0  0  0  0
 43  6  1  0  0  0  0
 17 44  1  6  0  0  0
 19 45  1  1  0  0  0
 20 46  1  1  0  0  0
 21 47  1  1  0  0  0
 22 48  1  6  0  0  0
 23 49  1  6  0  0  0
 24 50  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM042897

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(/C)C(=O)O[C@@]1([H])CC[C@@]2(C)[C@]3([H])CC[C@@]4([H])[C@]5(O)C[C@]([H])(O)[C@@]6(O)[C@@]([H])(CN7C[C@@]([H])(C)CC[C@@]7([H])[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O

> <INCHI_IDENTIFIER>
InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
DBUCFOVFALNEOO-HWBIYQLFSA-N

> <FORMULA>
C32H49NO9

> <MOLECULAR_WEIGHT>
591.742

> <EXACT_MASS>
591.340732162

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0378008158033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.8598460959999978

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.306984651336712

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87674323985389

> <JCHEM_PKA_STRONGEST_BASIC>
8.769166054439271

> <JCHEM_POLAR_SURFACE_AREA>
160.14999999999998

> <JCHEM_REFRACTIVITY>
151.59220000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Veratrine

> <CAS>
62-59-9

$$$$