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30341-92-5 | Ergoline-8-carboxylic acid, methyl ester, (8β)-
CAS No: 30341-92-5 Catalog No: AG002ZSX MDL No:
Product Description
Catalog Number:
AG002ZSX
Chemical Name:
Ergoline-8-carboxylic acid, methyl ester, (8β)-
CAS Number:
30341-92-5
Molecular Formula:
C16H18N2O2
Molecular Weight:
270.3263
IUPAC Name:
methyl (6aR,9R,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline-9-carboxylate
InChI:
InChI=1S/C16H18N2O2/c1-20-16(19)10-5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18-8-10/h2-4,7,10,12,14,17-18H,5-6,8H2,1H3/t10-,12-,14-/m1/s1
InChI Key:
ORIBUSCBDFDAIQ-MPKXVKKWSA-N
SMILES:
COC(=O)[C@H]1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
270.137g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
270.332g/mol
Monoisotopic Mass:
270.137g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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