ACD/Labs12192311223D

 33 36  0  0  1  0  0  0  0  0  1 V2000
   14.5480  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5480  -11.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3961   -9.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3961  -12.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443  -10.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2443  -11.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998   -9.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8515  -10.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6997  -12.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8515  -11.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6999   -8.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8518   -7.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033   -9.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034   -8.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2681   -9.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0498   -8.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5480   -8.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6998  -10.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8515   -8.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0034   -6.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033  -10.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925  -12.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9407  -11.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2684   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4202   -5.7508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5721   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1166   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4202   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5334   -7.3350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0925  -13.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5721   -7.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7239   -5.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  1  0  0  0
  7 19  1  6  0  0  0
  8 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
  6 23  1  1  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 25  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 17 30  1  6  0  0  0
 23 31  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
M  END
> <ID>
CHEBI:228288

> <NAME>
sarcocine

> <DEFINITION>
A steroid alkaloid that is pregn-5-ene substituted by a dimethylamino group at position 3β, a methyl group at position 20S, and an acetyl(methyl)amino group at position 21.

> <STAR>
3

> <IUPAC_NAME>
N-[(20S)-3beta-(dimethylamino)pregn-5-en-20-yl]-N-methylacetamide

> <FORMULA>
C26H44N2O

> <MASS>
400.651

> <MONOISOTOPIC_MASS>
400.34536

> <CHARGE>
0

> <SMILES>
[H]C1(CCC2([H])C3([H])CC=C4CC(CCC4(C)C3([H])CCC12C)N(C)C)C(C)N(C)C(C)=O

> <INCHI>
InChI=1S/C26H44N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24H,9-16H2,1-7H3/t17-,20-,21-,22+,23-,24-,25-,26+/m0/s1

> <INCHIKEY>
DNVZSDMHLPWULM-YPWXQOIPSA-N

> <PUBMED_CITATION>
15795993; 33478035

$$$$