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Compound 102
  CheckMol                        TMF02:r0:m0
MF=C21H25NO4 MW=355.43
 26 29  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2934   -0.7357   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.7357   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -2.2308   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5868    0.0237   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0356   -2.9665   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -2.9784   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.8802   -0.7120   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.5749    1.5426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -4.4616   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -2.2071   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1736    0.0475   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8683    2.3020   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617    1.5663   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565    3.8209   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    2.3258   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    5.1499    4.5803   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    3.8446   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7485    1.5901   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.7367    4.6040   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0420    2.3495   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    9.0301    3.8565   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   10.3354    1.6019   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235    4.6159   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    2.3613   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6169    3.8802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4 02  0  1  0  0
  2  5 01  0  1  0  0
  4  6  1  0  0  0  0
  4  7 01  0  1  0  0
  5  8 02  0  2  0  0
  5  9  1  0  1  0  0
  6 10  1  0  0  0  0
  7 11 02  0  1  0  0
  8 12  1  0  1  0  0
  9 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  1  0  0
 14 16  1  0  1  0  0
 15 17  1  0  1  0  0
 16 18 02  0  2  0  0
 16 19 01  0  1  0  0
 18 20 01  0  1  0  0
 19 21 02  0  1  0  0
 20 22 02  0  1  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 11 01  0  1  0  0
 14 13  1  6  2  0  0
 17 18  1  0  1  0  0
 21 22 01  0  1  0  0
M  END

Rotundine

₹ 0.00 0.00

Chemical Name - Rotundine
Mol Weight - 355.433
Smiles - COc(ccc(C1)c2CN(CC3)[C@@H]1c(cc1OC)c3cc1OC)c2OC

Property Name	Property Value
Mol Name	Rotundine
Molweight	355.433
Monoisotopic Mass	355.178359
Clogp	2.8605
Clogs	-2.994
H Acceptors	5
Total Surface Area	272.9
Relative Psa	0.15958
Polar Surface Area	40.16
Druglikeness	2.9203
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Shape Index	0.53846
Molecular Flexibility	0.25783
Molecular Complexity	0.92746
Fragments	1
Non H Atoms	26
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	1
Rotatable Bonds	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	14
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	COc(ccc(C1)c2CN(CC3)[C@@H]1c(cc1OC)c3cc1OC)c2OC
InChIKey	InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m1/s1
InChI	AEQDJSLRWYMAQI-QGZVFWFLSA-N

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Rotundine