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101328-75-0 | Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl- (9CI)
CAS No: 101328-75-0 Catalog No: AG00048J MDL No:
Product Description
Catalog Number:
AG00048J
Chemical Name:
Ergoline, 8,9-didehydro-6,8-dimethyl-1-pentyl- (9CI)
CAS Number:
101328-75-0
Molecular Formula:
C21H28N2
Molecular Weight:
308.4604
IUPAC Name:
(6aR,10aR)-7,9-dimethyl-4-pentyl-6,6a,8,10a-tetrahydroindolo[4,3-fg]quinoline
InChI:
InChI=1S/C21H28N2/c1-4-5-6-10-23-14-16-12-20-18(11-15(2)13-22(20)3)17-8-7-9-19(23)21(16)17/h7-9,11,14,18,20H,4-6,10,12-13H2,1-3H3/t18-,20-/m1/s1
InChI Key:
LDXAIDDOZJVFQO-UYAOXDASSA-N
SMILES:
CCCCCn1cc2c3c1cccc3[C@@H]1[C@@H](C2)N(C)CC(=C1)C
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
308.225g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.469g/mol
Monoisotopic Mass:
308.225g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
8.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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