Compound 161
  CheckMol                        TMF02:r0:m0
MF=C33H40N2O9 MW=608.69
 44 49  0 16  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4909   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -2.2245   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -2.2245   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5677   -1.4672   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.4554   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3371   -3.7154   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8574   -2.2009   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.0473   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -2.1890   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6505   -4.4490   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8456   -3.6918   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472   -1.4436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    0.8164   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -1.4199   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -3.6799   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6623   -5.9399   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -4.4254   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369   -2.1772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    0.0710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    2.3310   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5789   -2.1535   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -4.4135   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -6.6854   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7267   -1.4199   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251   -3.6681   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.8401   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    3.1001   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2892   -5.9044   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148   -4.4135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4132    2.3547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    4.6147   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    3.1120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.4014    5.3838   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1229    2.6623   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
    7.6912    4.6265   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.9985    3.8929   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.1111    5.0998   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.4776    4.0586   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.7145    6.4842   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   12.0810    5.4430   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   11.1936    6.6499   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   13.5601    5.6086   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1636    6.9930   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  1  6  0  0  0
  4  6 02  0  1  0  0
  4  7 01  0  1  0  0
  5  8  1  0  1  0  0
  5  9  1  0  1  0  0
  6 10 01  0  1  0  0
  7 11 02  0  1  0  0
  8 12  1  1  0  0  0
  8 13  1  0  1  0  0
 14  9  1  6  1  0  0
 10 15  1  0  0  0  0
 10 16 02  0  1  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  1  0  0
 14 21  1  0  1  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  1  0  0
 21 28  1  0  1  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  1  0  0
 28 32  1  0  1  0  0
 31 33  1  0  1  0  0
 32 34  1  0  1  0  0
 33 35 01  0  1  0  0
 33 36 02  0  2  0  0
 35 37 01  0  1  0  0
 36 38 01  0  1  0  0
 37 39 01  0  1  0  0
 38 40 01  0  1  0  0
 39 41 02  0  1  0  0
 40 42 02  0  1  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 16 01  0  1  0  0
 14 20  1  0  2  0  0
 31 28  1  1  2  0  0
 34 36  1  0  1  0  0
 37 38 02  0  2  0  0
 41 42 01  0  1  0  0
M  END

2D Structure

Reserpine

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Chemical Name - Reserpine
Mol Weight - 608.686
Smiles - CO[C@@H]([C@@H](C[C@H]1[C@@H]2C[C@H](c3c(CC4)c(ccc(OC)c5)c5[nH]3)N4C1)OC(c(cc1OC)cc(OC)c1OC)=O)[C@H]2C(OC)=O

Property Name	Property Value
Mol Name	Reserpine
Molweight	608.686
Monoisotopic Mass	608.273383
Clogp	3.5754
Clogs	-4.446
H Acceptors	11
H Donors	1
Total Surface Area	449.85
Relative Psa	0.25257
Polar Surface Area	117.78
Druglikeness	2.322
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Shape Index	0.47727
Molecular Flexibility	0.27635
Molecular Complexity	1.0073
Fragments	1
Non H Atoms	44
Non Ch Atoms	11
Electronegative Atoms	11
Stereo Centers	6
Rotatable Bonds	10
Rings Closures	6
Small Rings	6
Aromatic Rings	3
Aromatic Atoms	15
Sp3 Atoms	25
Symmetric Atoms	4
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Smiles	CO[C@@H]([C@@H](C[C@H]1[C@@H]2C[C@H](c3c(CC4)c(ccc(OC)c5)c5[nH]3)N4C1)OC(c(cc1OC)cc(OC)c1OC)=O)[C@H]2C(OC)=O
InChIKey	InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-
InChI	QEVHRUUCFGRFIF-DZNGDJRBSA-N

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1 — Reserpine | 2 — Reserpine