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Compound 48
  CheckMol                        TMF02:r0:m0
MF=C27H44O MW=384.64
 28 31  0 10  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    1.4403   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    2.5618   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.7590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    4.0020   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    3.1993   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    4.3208   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    5.1236   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    5.7610   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861    4.6395   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6847    6.5638   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    6.8826   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347    6.0798   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    8.3228   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    7.5201   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    8.6416   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    9.6332   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   10.1409   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    9.1138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   10.7547   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965   10.8964   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3833   10.1527   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847   12.4075   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701   10.9082   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9569   10.1645   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436   10.9200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304   10.1763   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2318   12.4311   -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  1  0  0
  2  4  1  0  1  0  0
  3  5  2  0  1  0  0
  4  6  1  0  1  0  0
  5  7  1  0  2  0  0
  5  8  1  0  1  0  0
  7  9  1  0  1  0  0
  7 10  1  6  0  0  0
  8 11  1  0  1  0  0
  9 12  1  0  2  0  0
  9 13  1  6  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  1  0  0
 14 16  1  0  2  0  0
 14 17  1  6  1  0  0
 16 18  1  0  1  0  0
 16 19  1  6  0  0  0
 17 20  1  0  1  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  7  1  0  1  0  0
 12 11  1  1  1  0  0
 15 16  1  0  1  0  0
 18 20  1  6  1  0  0
M  END

4-Cholesten-3-one

₹ 0.00 0.00

Chemical Name - 4-Cholesten-3-one
Mol Weight - 384.645
Smiles - CC(C)CCC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(CC2)C1=CC2=O

Property Name	Property Value
Mol Name	4-Cholesten-3-one
Molweight	384.645
Monoisotopic Mass	384.339215
Clogp	7.3262
Clogs	-6.29
H Acceptors	1
Total Surface Area	310.44
Relative Psa	0.042005
Polar Surface Area	17.07
Druglikeness	-1.9596
Mutagenic	none
Tumorigenic	low
Reproductive Effective	high
Irritant	none
Shape Index	0.57143
Molecular Flexibility	0.2903
Molecular Complexity	0.92082
Fragments	1
Non H Atoms	28
Non Ch Atoms	1
Electronegative Atoms	1
Stereo Centers	7
Rotatable Bonds	5
Rings Closures	4
Small Rings	4
Sp3 Atoms	24
Symmetric Atoms	1
Smiles	CC(C)CCC[C@@H](C)[C@@H](CC1)[C@@](C)(CC2)[C@@H]1[C@H](CC1)[C@H]2[C@@](C)(CC2)C1=CC2=O
InChIKey	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22-,23+,24+,25+,26+,27-/m1/s1
InChI	NYOXRYYXRWJDKP-WZSMSYPRSA-N

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4-Cholesten-3-one